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

C34H38N8O — CID 59784593

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc6ccccc6nc5N5CCN(C)CC5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C34H38N8O/c1-39-13-17-41(18-14-39)23-24-7-10-27(11-8-24)35-34(43)26-9-12-30-31(22-26)37-32(36-30)28-21-25-5-3-4-6-29(25)38-33(28)42-19-15-40(2)16-20-42/h3-12,21-22H,13-20,23H2,1-2H3,(H,35,43)(H,36,37)
InChIKeyIVBMPAVXNLCNFQ-UHFFFAOYSA-N
MW574.73 g/mol
LogP4.53
Rot. Bonds6

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

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 59784593) has the molecular formula C34H38N8O and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide
PubChem CID59784593
Molecular FormulaC34H38N8O
Molecular Weight574.73 g/mol
Exact Mass574.32
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc6ccccc6nc5N5CCN(C)CC5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C34H38N8O/c1-39-13-17-41(18-14-39)23-24-7-10-27(11-8-24)35-34(43)26-9-12-30-31(22-26)37-32(36-30)28-21-25-5-3-4-6-29(25)38-33(28)42-19-15-40(2)16-20-42/h3-12,21-22H,13-20,23H2,1-2H3,(H,35,43)(H,36,37)
InChIKeyIVBMPAVXNLCNFQ-UHFFFAOYSA-N
XLogP4.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 59785556
2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 59784240
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
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1H-pyrazol-4-yl)-3H-benzimidazole-5-carboxamide
CID 165427987
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
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 59785461
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108765955

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide (CID 59784593) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cc6ccccc6nc5N5CCN(C)CC5)[nH]c4c3)cc2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is IVBMPAVXNLCNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O/c1-39-13-17-41(18-14-39)23-24-7-10-27(11-8-24)35-34(43)26-9-12-30-31(22-26)37-32(36-30)28-21-25-5-3-4-6-29(25)38-33(28)42-19-15-40(2)16-20-42/h3-12,21-22H,13-20,23H2,1-2H3,(H,35,43)(H,36,37).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59784593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).