methyl 2-[[2-(azepan-1-yl)pyridin-4-yl]methylcarbamoylamino]-4-chloranyl-benzoate

Systemtic Name: methyl 2-[[2-(azepan-1-yl)pyridin-4-yl]methylcarbamoylamino]-4-chloranyl-benzoate Openeye Name: methyl 2-[[2-(azepan-1-yl)-4-pyridyl]methylcarbamoylamino]-4-chloro-benzoate CAS Name: 2-[[[[2-(1-azepanyl)-4-pyridinyl]methylamino]-oxomethyl]amino]-4-chlorobenzoic acid methyl ester IUPAC Name: methyl 2-[[2-(azepan-1-yl)pyridin-4-yl]methylcarbamoylamino]-4-chlorobenzoate Traditional Name: 2-[[2-(azepan-1-yl)-4-pyridyl]methylcarbamoylamino]-4-chloro-benzoic acid methyl ester Formula: C21H25ClN4O3 MolecularWeight: 416.9012

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=C(C=C1)Cl)NC(=O)NCC2=CC(=NC=C2)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(C=C(C=C1)Cl)NC(=O)NCC2=CC(=NC=C2)N3CCCCCC3

InChI

InChI=1S/C21H25ClN4O3/c1-29-20(27)17-7-6-16(22)13-18(17)25-21(28)24-14-15-8-9-23-19(12-15)26-10-4-2-3-5-11-26/h6-9,12-13H,2-5,10-11,14H2,1H3,(H2,24,25,28)