2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide

C34H35N5O — CID 59784240

IUPAC2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccccc1-c1ccc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1
InChIInChI=1S/C34H35N5O/c1-24-5-3-4-6-30(24)26-9-11-27(12-10-26)33-36-31-16-13-28(23-32(31)37-33)34(40)35-29-14-7-25(8-15-29)17-18-39-21-19-38(2)20-22-39/h3-16,23H,17-22H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyWOLQJWUMJPEDRT-UHFFFAOYSA-N
MW529.69 g/mol
LogP6.25
Rot. Bonds7

About 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 59784240) has the molecular formula C34H35N5O and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID59784240
Molecular FormulaC34H35N5O
Molecular Weight529.69 g/mol
Exact Mass529.28
IUPAC Name2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccccc1-c1ccc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1
InChIInChI=1S/C34H35N5O/c1-24-5-3-4-6-30(24)26-9-11-27(12-10-26)33-36-31-16-13-28(23-32(31)37-33)34(40)35-29-14-7-25(8-15-29)17-18-39-21-19-38(2)20-22-39/h3-16,23H,17-22H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyWOLQJWUMJPEDRT-UHFFFAOYSA-N
XLogP6.25
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 59785461
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1H-pyrazol-4-yl)-3H-benzimidazole-5-carboxamide
CID 165427987
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide
CID 165422908
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 165417322
2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 59784316
2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 59785556
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide
CID 59784593
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649285
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 59784240) is 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide is Cc1ccccc1-c1ccc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is WOLQJWUMJPEDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O/c1-24-5-3-4-6-30(24)26-9-11-27(12-10-26)33-36-31-16-13-28(23-32(31)37-33)34(40)35-29-14-7-25(8-15-29)17-18-39-21-19-38(2)20-22-39/h3-16,23H,17-22H2,1-2H3,(H,35,40)(H,36,37).
What are the key properties of 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59784240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).