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

C27H28N4O2 — CID 46335013

IUPAC2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
SMILESCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NCCCc4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C27H28N4O2/c1-19(32)29-23-13-9-21(10-14-23)11-16-26-30-24-15-12-22(18-25(24)31-26)27(33)28-17-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-15,18H,5,8,11,16-17H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyJZTZFPYOMRUWCF-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.67
Rot. Bonds9

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

2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide (PubChem CID 46335013) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
PubChem CID46335013
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
SMILESCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NCCCc4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C27H28N4O2/c1-19(32)29-23-13-9-21(10-14-23)11-16-26-30-24-15-12-22(18-25(24)31-26)27(33)28-17-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-15,18H,5,8,11,16-17H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyJZTZFPYOMRUWCF-UHFFFAOYSA-N
XLogP4.67
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
2-[2-(4-acetamidophenyl)ethyl]-N-[(4-propoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 50789577
2-[2-(4-acetamidophenyl)ethyl]-N-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 50789590
3-fluoro-4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328987
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
2-(2-acetamidophenyl)-3-oxo-N-(3-phenylpropyl)-4H-quinoxaline-6-carboxamide
CID 122176077
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758
N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789572
2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 46335008
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
2-[(4-acetamidophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 46328885

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide (CID 46335013) is 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide is CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NCCCc4ccccc4)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is JZTZFPYOMRUWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19(32)29-23-13-9-21(10-14-23)11-16-26-30-24-15-12-22(18-25(24)31-26)27(33)28-17-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-15,18H,5,8,11,16-17H2,1H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide?
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 46335013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).