N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide

C30H33N5O3 — CID 142169238

IUPACN-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCONc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)NC5CCCCCCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C30H33N5O3/c1-38-35-25-16-11-21(12-17-25)29(36)32-24-14-9-20(10-15-24)28-33-26-18-13-22(19-27(26)34-28)30(37)31-23-7-5-3-2-4-6-8-23/h9-19,23,35H,2-8H2,1H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyNATWMRBMYFEXLK-UHFFFAOYSA-N
MW511.63 g/mol
LogP6.30
Rot. Bonds7

About N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide

N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 142169238) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID142169238
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC NameN-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCONc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)NC5CCCCCCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C30H33N5O3/c1-38-35-25-16-11-21(12-17-25)29(36)32-24-14-9-20(10-15-24)28-33-26-18-13-22(19-27(26)34-28)30(37)31-23-7-5-3-2-4-6-8-23/h9-19,23,35H,2-8H2,1H3,(H,31,37)(H,32,36)(H,33,34)
InChIKeyNATWMRBMYFEXLK-UHFFFAOYSA-N
XLogP6.30
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-(4-fluorophenyl)-2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740081
N-[4-[6-(cyclopentylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 20740131
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566
2-[4-(cyclohexylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 20739970
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 142169309
4-(6-benzamido-1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)benzamide
CID 20740000
N-cyclopentyl-2-[4-[[2-(fluoromethyl)cyclohexanecarbonyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 71169804
N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740045
2-[4-(cyclohexanecarbonylamino)phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 11407983
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide (CID 142169238) is N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide is CONc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)NC5CCCCCCC5)cc4[nH]3)cc2)cc1.
What is the InChIKey of N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is NATWMRBMYFEXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-38-35-25-16-11-21(12-17-25)29(36)32-24-14-9-20(10-15-24)28-33-26-18-13-22(19-27(26)34-28)30(37)31-23-7-5-3-2-4-6-8-23/h9-19,23,35H,2-8H2,1H3,(H,31,37)(H,32,36)(H,33,34).
What are the key properties of N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide?
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 6.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142169238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).