2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide

C26H25ClN4O4 — CID 46335008

IUPAC2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2ccc3nc(CCc4ccc(NC(C)=O)cc4)[nH]c3c2)cc1Cl
InChIInChI=1S/C26H25ClN4O4/c1-15(32)28-18-8-4-16(5-9-18)6-11-25-29-20-10-7-17(12-21(20)30-25)26(33)31-22-13-19(27)23(34-2)14-24(22)35-3/h4-5,7-10,12-14H,6,11H2,1-3H3,(H,28,32)(H,29,30)(H,31,33)
InChIKeyCVMNOLGUXCTWLM-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.23
Rot. Bonds8

About 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide

2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 46335008) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID46335008
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2ccc3nc(CCc4ccc(NC(C)=O)cc4)[nH]c3c2)cc1Cl
InChIInChI=1S/C26H25ClN4O4/c1-15(32)28-18-8-4-16(5-9-18)6-11-25-29-20-10-7-17(12-21(20)30-25)26(33)31-22-13-19(27)23(34-2)14-24(22)35-3/h4-5,7-10,12-14H,6,11H2,1-3H3,(H,28,32)(H,29,30)(H,31,33)
InChIKeyCVMNOLGUXCTWLM-UHFFFAOYSA-N
XLogP5.23
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-acetamidophenyl)ethyl]-N-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 50789590
N-(3,4-dimethoxyphenyl)-2-[2-[4-(2-methylpropanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789464
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
CID 46335013
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 50789577
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
4-(diethylamino)-N-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]benzamide
CID 139827149
N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789572
2-[2-(4-acetamidophenyl)ethyl]-N-[1-(furan-2-yl)propan-2-yl]-3H-benzimidazole-5-carboxamide
CID 50789480
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 46335008) is 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide is COc1cc(OC)c(NC(=O)c2ccc3nc(CCc4ccc(NC(C)=O)cc4)[nH]c3c2)cc1Cl.
What is the InChIKey of 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is CVMNOLGUXCTWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-15(32)28-18-8-4-16(5-9-18)6-11-25-29-20-10-7-17(12-21(20)30-25)26(33)31-22-13-19(27)23(34-2)14-24(22)35-3/h4-5,7-10,12-14H,6,11H2,1-3H3,(H,28,32)(H,29,30)(H,31,33).
What are the key properties of 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide?
2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 46335008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).