2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide

C27H34N4O2 — CID 71169861

IUPAC2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCCCCCC(C)NC(=O)c1ccc2nc(-c3ccc(NC(=O)C4CCCC4)cc3)[nH]c2c1
InChIInChI=1S/C27H34N4O2/c1-3-4-5-8-18(2)28-27(33)21-13-16-23-24(17-21)31-25(30-23)19-11-14-22(15-12-19)29-26(32)20-9-6-7-10-20/h11-18,20H,3-10H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyJPTHSPSCFFDGIU-UHFFFAOYSA-N
MW446.60 g/mol
LogP6.06
Rot. Bonds9

About 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide

2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 71169861) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide
PubChem CID71169861
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCCCCCC(C)NC(=O)c1ccc2nc(-c3ccc(NC(=O)C4CCCC4)cc3)[nH]c2c1
InChIInChI=1S/C27H34N4O2/c1-3-4-5-8-18(2)28-27(33)21-13-16-23-24(17-21)31-25(30-23)19-11-14-22(15-12-19)29-26(32)20-9-6-7-10-20/h11-18,20H,3-10H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyJPTHSPSCFFDGIU-UHFFFAOYSA-N
XLogP6.06
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 56.06
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-[4-(cyclohexanecarbonylamino)phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 11407983
N-(4-chlorophenyl)-2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740072
2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide
CID 71170091
[4-[[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]phenyl]chloranium
CID 142812894
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
N-[4-(1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 2465476
acetic acid;N-[4-[6-(cyclopropanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 138393444
N-(2-bicyclo[2.2.1]heptanyl)-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 20740008
2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-hexan-3-yl-3H-benzimidazole-5-carboxamide
CID 71169857
N-[2-[4-(3-bicyclo[4.2.0]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide
CID 71169778
N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]-3,4,5-trimethoxybenzamide
CID 20694954
4-hydroxy-N-[4-[6-[(4-hydroxycyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]cyclohexane-1-carboxamide
CID 10140436

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide (CID 71169861) is 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide is CCCCCC(C)NC(=O)c1ccc2nc(-c3ccc(NC(=O)C4CCCC4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is JPTHSPSCFFDGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-3-4-5-8-18(2)28-27(33)21-13-16-23-24(17-21)31-25(30-23)19-11-14-22(15-12-19)29-26(32)20-9-6-7-10-20/h11-18,20H,3-10H2,1-2H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide?
2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentanecarbonylamino)phenyl]-N-heptan-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71169861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).