N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide

C30H38N4O2 — CID 71169807

IUPACN-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide
SMILESCCCCC(CC)C(=O)Nc1ccc2nc(-c3ccc(C(=O)NC4CCC5CCC5C4)cc3)[nH]c2c1
InChIInChI=1S/C30H38N4O2/c1-3-5-6-19(4-2)29(35)32-25-15-16-26-27(18-25)34-28(33-26)21-8-10-22(11-9-21)30(36)31-24-14-13-20-7-12-23(20)17-24/h8-11,15-16,18-20,23-24H,3-7,12-14,17H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyMRFNEEKGZYDKRT-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.69
Rot. Bonds9

About N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide

N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide (PubChem CID 71169807) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide
PubChem CID71169807
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC NameN-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide
SMILESCCCCC(CC)C(=O)Nc1ccc2nc(-c3ccc(C(=O)NC4CCC5CCC5C4)cc3)[nH]c2c1
InChIInChI=1S/C30H38N4O2/c1-3-5-6-19(4-2)29(35)32-25-15-16-26-27(18-25)34-28(33-26)21-8-10-22(11-9-21)30(36)31-24-14-13-20-7-12-23(20)17-24/h8-11,15-16,18-20,23-24H,3-7,12-14,17H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyMRFNEEKGZYDKRT-UHFFFAOYSA-N
XLogP6.69
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide with MolForge

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Related Compounds

N-[2-[4-(3-bicyclo[4.2.0]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide
CID 71169778
4-(6-benzamido-1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)benzamide
CID 20740000
4-[6-[(2-ethylcyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]-N-(4-methylcyclohexyl)benzamide
CID 71172829
4-[6-[(2-methylcyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]-N-(4-methylcyclohexyl)benzamide
CID 10183841
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
N-(4-fluorophenyl)-2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740081
N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10276939
N-(2-bicyclo[2.2.1]heptanyl)-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 20740008
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-[2-[4-(methylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
CID 58953883
4-methoxy-N-[4-[6-(pentanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 20694879
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169238

Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide (CID 71169807) is N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide is CCCCC(CC)C(=O)Nc1ccc2nc(-c3ccc(C(=O)NC4CCC5CCC5C4)cc3)[nH]c2c1.
What is the InChIKey of N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide?
The InChIKey is MRFNEEKGZYDKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-3-5-6-19(4-2)29(35)32-25-15-16-26-27(18-25)34-28(33-26)21-8-10-22(11-9-21)30(36)31-24-14-13-20-7-12-23(20)17-24/h8-11,15-16,18-20,23-24H,3-7,12-14,17H2,1-2H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide?
N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide has a molecular weight of 486.66 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[4.2.0]octanyl)-4-[6-(2-ethylhexanoylamino)-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 71169807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).