2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide

C35H44N4O2 — CID 89329690

IUPAC2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
SMILESC=CC[C@H]1CCCCCC(CC=C)(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CCCCC5)cc4[nH]3)cc2)C1
InChIInChI=1S/C35H44N4O2/c1-3-11-25-12-7-6-10-22-35(24-25,21-4-2)39-34(41)27-17-15-26(16-18-27)32-37-30-20-19-28(23-31(30)38-32)33(40)36-29-13-8-5-9-14-29/h3-4,15-20,23,25,29H,1-2,5-14,21-22,24H2,(H,36,40)(H,37,38)(H,39,41)/t25-,35?/m0/s1
InChIKeyNOIAUQPSXMFJQY-LLIHCOLESA-N
MW552.76 g/mol
LogP7.88
Rot. Bonds9

About 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide

2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide (PubChem CID 89329690) has the molecular formula C35H44N4O2 and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
PubChem CID89329690
Molecular FormulaC35H44N4O2
Molecular Weight552.76 g/mol
Exact Mass552.35
IUPAC Name2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide
SMILESC=CC[C@H]1CCCCCC(CC=C)(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CCCCC5)cc4[nH]3)cc2)C1
InChIInChI=1S/C35H44N4O2/c1-3-11-25-12-7-6-10-22-35(24-25,21-4-2)39-34(41)27-17-15-26(16-18-27)32-37-30-20-19-28(23-31(30)38-32)33(40)36-29-13-8-5-9-14-29/h3-4,15-20,23,25,29H,1-2,5-14,21-22,24H2,(H,36,40)(H,37,38)(H,39,41)/t25-,35?/m0/s1
InChIKeyNOIAUQPSXMFJQY-LLIHCOLESA-N
XLogP7.88
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[4-[(2-ethenylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169327
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740045
2-[4-(cyclohexylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 20739970
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169238
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
4-(6-acetamido-1H-benzimidazol-2-yl)-N-[(3S,5R)-3-prop-2-enyl-1-bicyclo[3.3.1]nonanyl]benzamide
CID 89329753
N-cyclopentyl-2-[4-[[2-(fluoromethyl)cyclohexanecarbonyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 71169804
2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 142169309
N-[4-[6-(cyclopentylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 20740131

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide (CID 89329690) is 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide is C=CC[C@H]1CCCCCC(CC=C)(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CCCCC5)cc4[nH]3)cc2)C1.
What is the InChIKey of 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide?
The InChIKey is NOIAUQPSXMFJQY-LLIHCOLESA-N. The full InChI is InChI=1S/C35H44N4O2/c1-3-11-25-12-7-6-10-22-35(24-25,21-4-2)39-34(41)27-17-15-26(16-18-27)32-37-30-20-19-28(23-31(30)38-32)33(40)36-29-13-8-5-9-14-29/h3-4,15-20,23,25,29H,1-2,5-14,21-22,24H2,(H,36,40)(H,37,38)(H,39,41)/t25-,35?/m0/s1.
What are the key properties of 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide?
2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide has a molecular weight of 552.76 g/mol, XLogP of 7.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1,3-bis(prop-2-enyl)cyclooctyl]carbamoyl]phenyl]-N-cyclohexyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 89329690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).