N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

C26H25ClN4O2 — CID 50789572

IUPACN-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3[nH]2)cc1
InChIInChI=1S/C26H25ClN4O2/c1-2-25(32)29-21-11-5-17(6-12-21)7-14-24-30-22-13-8-19(15-23(22)31-24)26(33)28-16-18-3-9-20(27)10-4-18/h3-6,8-13,15H,2,7,14,16H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyMBOMPSWDIYPDPN-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.28
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 50789572) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID50789572
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3[nH]2)cc1
InChIInChI=1S/C26H25ClN4O2/c1-2-25(32)29-21-11-5-17(6-12-21)7-14-24-30-22-13-8-19(15-23(22)31-24)26(33)28-16-18-3-9-20(27)10-4-18/h3-6,8-13,15H,2,7,14,16H2,1H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyMBOMPSWDIYPDPN-UHFFFAOYSA-N
XLogP5.28
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789523
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
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-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518
2-ethyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110765531
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
2-[2-(4-acetamidophenyl)ethyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 46335008
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758
2-[2-(4-acetamidophenyl)ethyl]-N-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 50789590

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (CID 50789572) is N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is CCC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3[nH]2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is MBOMPSWDIYPDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-2-25(32)29-21-11-5-17(6-12-21)7-14-24-30-22-13-8-19(15-23(22)31-24)26(33)28-16-18-3-9-20(27)10-4-18/h3-6,8-13,15H,2,7,14,16H2,1H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 50789572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).