2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

C27H27ClN4O4 — CID 24779898

IUPAC2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2ccccc2Cl)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIInChI=1S/C27H27ClN4O4/c1-35-14-6-13-32-24-12-11-19(25(33)29-17-18-7-5-8-20(15-18)36-2)16-23(24)30-27(32)31-26(34)21-9-3-4-10-22(21)28/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyLKIMEJFTFONMOG-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.92
Rot. Bonds10

About 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (PubChem CID 24779898) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
PubChem CID24779898
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Name2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2ccccc2Cl)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIInChI=1S/C27H27ClN4O4/c1-35-14-6-13-32-24-12-11-19(25(33)29-17-18-7-5-8-20(15-18)36-2)16-23(24)30-27(32)31-26(34)21-9-3-4-10-22(21)28/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,29,33)(H,30,31,34)
InChIKeyLKIMEJFTFONMOG-UHFFFAOYSA-N
XLogP4.92
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Mchb-1
CID 44561533
1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349270
1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349274
2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide
CID 11518511
[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 137349275
N-Cycloheptyl-1-(4-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 4287729
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955706
1-[2-chloro-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955921
1-(2-chloro-5-propan-2-yloxyphenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145955963
1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145957188
1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145958637

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (CID 24779898) is 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is COCCCn1c(NC(=O)c2ccccc2Cl)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The InChIKey is LKIMEJFTFONMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-35-14-6-13-32-24-12-11-19(25(33)29-17-18-7-5-8-20(15-18)36-2)16-23(24)30-27(32)31-26(34)21-9-3-4-10-22(21)28/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,29,33)(H,30,31,34).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 24779898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).