N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide

C33H38N4O2 — CID 44525862

IUPACN-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccccc1C1CCN(C2CCC(NC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)CC2)CC1
InChIInChI=1S/C33H38N4O2/c1-22-7-9-24(10-8-22)32-35-29-16-11-25(21-30(29)36-32)33(38)34-26-12-14-27(15-13-26)37-19-17-23(18-20-37)28-5-3-4-6-31(28)39-2/h3-11,16,21,23,26-27H,12-15,17-20H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyNTUZTULLYYCVJJ-UHFFFAOYSA-N
MW522.69 g/mol
LogP6.47
Rot. Bonds6

About N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide

N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 44525862) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID44525862
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccccc1C1CCN(C2CCC(NC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)CC2)CC1
InChIInChI=1S/C33H38N4O2/c1-22-7-9-24(10-8-22)32-35-29-16-11-25(21-30(29)36-32)33(38)34-26-12-14-27(15-13-26)37-19-17-23(18-20-37)28-5-3-4-6-31(28)39-2/h3-11,16,21,23,26-27H,12-15,17-20H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyNTUZTULLYYCVJJ-UHFFFAOYSA-N
XLogP6.47
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide (CID 44525862) is N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide is COc1ccccc1C1CCN(C2CCC(NC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)CC2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is NTUZTULLYYCVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-22-7-9-24(10-8-22)32-35-29-16-11-25(21-30(29)36-32)33(38)34-26-12-14-27(15-13-26)37-19-17-23(18-20-37)28-5-3-4-6-31(28)39-2/h3-11,16,21,23,26-27H,12-15,17-20H2,1-2H3,(H,34,38)(H,35,36).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide?
N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-2-(4-methylphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 44525862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).