2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide

C28H30N4O3 — CID 50789577

IUPAC2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCCCOc1ccc(CNC(=O)c2ccc3nc(CCc4ccc(NC(C)=O)cc4)[nH]c3c2)cc1
InChIInChI=1S/C28H30N4O3/c1-3-16-35-24-12-6-21(7-13-24)18-29-28(34)22-9-14-25-26(17-22)32-27(31-25)15-8-20-4-10-23(11-5-20)30-19(2)33/h4-7,9-14,17H,3,8,15-16,18H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyBBHIHQDWCIUYFM-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.03
Rot. Bonds10

About 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide

2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 50789577) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
PubChem CID50789577
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCCCOc1ccc(CNC(=O)c2ccc3nc(CCc4ccc(NC(C)=O)cc4)[nH]c3c2)cc1
InChIInChI=1S/C28H30N4O3/c1-3-16-35-24-12-6-21(7-13-24)18-29-28(34)22-9-14-25-26(17-22)32-27(31-25)15-8-20-4-10-23(11-5-20)30-19(2)33/h4-7,9-14,17H,3,8,15-16,18H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyBBHIHQDWCIUYFM-UHFFFAOYSA-N
XLogP5.03
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789572
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
CID 46335013
2-[(4-acetamidophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 46328885
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
2-[2-(4-acetamidophenyl)ethyl]-N-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 50789590
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 46335008
2-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518
N-benzyl-4-[(4-propoxybenzoyl)amino]benzamide
CID 28639944
2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid
CID 10296199
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
4-(diethylamino)-N-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]benzamide
CID 139827149

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide (CID 50789577) is 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide is CCCOc1ccc(CNC(=O)c2ccc3nc(CCc4ccc(NC(C)=O)cc4)[nH]c3c2)cc1.
What is the InChIKey of 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is BBHIHQDWCIUYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-3-16-35-24-12-6-21(7-13-24)18-29-28(34)22-9-14-25-26(17-22)32-27(31-25)15-8-20-4-10-23(11-5-20)30-19(2)33/h4-7,9-14,17H,3,8,15-16,18H2,1-2H3,(H,29,34)(H,30,33)(H,31,32).
What are the key properties of 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide?
2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 50789577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).