N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide

C31H30N6O2 — CID 67686135

IUPACN-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)Nc5ccc(N(C)C)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C31H30N6O2/c1-36(2)25-14-10-23(11-15-25)32-30(38)21-7-5-20(6-8-21)29-34-27-18-9-22(19-28(27)35-29)31(39)33-24-12-16-26(17-13-24)37(3)4/h5-19H,1-4H3,(H,32,38)(H,33,39)(H,34,35)
InChIKeyWPDFTKMZUKQAKK-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.87
Rot. Bonds7

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

N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 67686135) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID67686135
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)Nc5ccc(N(C)C)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C31H30N6O2/c1-36(2)25-14-10-23(11-15-25)32-30(38)21-7-5-20(6-8-21)29-34-27-18-9-22(19-28(27)35-29)31(39)33-24-12-16-26(17-13-24)37(3)4/h5-19H,1-4H3,(H,32,38)(H,33,39)(H,34,35)
InChIKeyWPDFTKMZUKQAKK-UHFFFAOYSA-N
XLogP5.87
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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
N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide
CID 67686397
2-[4-(dimethylamino)phenyl]-N-(6-methoxy-3-pyridinyl)-3H-benzimidazole-5-carboxamide
CID 134373088
2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 67113265
2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 164997337
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938
N-(2-chloro-3H-benzimidazol-5-yl)-4-(dimethylamino)benzamide
CID 84582445
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 67686135) is N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is CN(C)c1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)Nc5ccc(N(C)C)cc5)cc4[nH]3)cc2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is WPDFTKMZUKQAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-36(2)25-14-10-23(11-15-25)32-30(38)21-7-5-20(6-8-21)29-34-27-18-9-22(19-28(27)35-29)31(39)33-24-12-16-26(17-13-24)37(3)4/h5-19H,1-4H3,(H,32,38)(H,33,39)(H,34,35).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide?
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67686135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).