2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide

C30H27N7O2 — CID 67113265

IUPAC2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(Nc2nc3ccc(NC(=O)c4ccc5nc(-c6ccc(N(C)C)cc6)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C30H27N7O2/c1-37(2)22-11-7-18(8-12-22)28-33-24-13-9-19(15-26(24)34-28)29(38)31-21-10-14-25-27(17-21)36-30(35-25)32-20-5-4-6-23(16-20)39-3/h4-17H,1-3H3,(H,31,38)(H,33,34)(H2,32,35,36)
InChIKeyGNTUWUWGGVTIGX-UHFFFAOYSA-N
MW517.59 g/mol
LogP6.18
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide

2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 67113265) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
PubChem CID67113265
Molecular FormulaC30H27N7O2
Molecular Weight517.59 g/mol
Exact Mass517.22
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(Nc2nc3ccc(NC(=O)c4ccc5nc(-c6ccc(N(C)C)cc6)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C30H27N7O2/c1-37(2)22-11-7-18(8-12-22)28-33-24-13-9-19(15-26(24)34-28)29(38)31-21-10-14-25-27(17-21)36-30(35-25)32-20-5-4-6-23(16-20)39-3/h4-17H,1-3H3,(H,31,38)(H,33,34)(H2,32,35,36)
InChIKeyGNTUWUWGGVTIGX-UHFFFAOYSA-N
XLogP6.18
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 164997337
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
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
2-[4-(dimethylamino)phenyl]-N-(6-methoxy-3-pyridinyl)-3H-benzimidazole-5-carboxamide
CID 134373088
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide
CID 67686397
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069
2-[4-(dimethylamino)phenyl]-N-(6-ethyl-3-pyridinyl)-3H-benzimidazole-5-carboxamide;2-[4-(dimethylamino)phenyl]-N-(6-methoxy-3-pyridinyl)-3H-benzimidazole-5-carboxamide;2-[4-(dimethylamino)phenyl]-N-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 158995760
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-(1H-pyrrol-2-yl)benzamide
CID 71009349
6-methoxy-N-(3-methoxyphenyl)-1H-benzimidazol-2-amine
CID 82562561

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide (CID 67113265) is 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide is COc1cccc(Nc2nc3ccc(NC(=O)c4ccc5nc(-c6ccc(N(C)C)cc6)[nH]c5c4)cc3[nH]2)c1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is GNTUWUWGGVTIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-37(2)22-11-7-18(8-12-22)28-33-24-13-9-19(15-26(24)34-28)29(38)31-21-10-14-25-27(17-21)36-30(35-25)32-20-5-4-6-23(16-20)39-3/h4-17H,1-3H3,(H,31,38)(H,33,34)(H2,32,35,36).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide?
2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 6.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67113265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).