2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide

C43H37ClN8O3 — CID 164997337

IUPAC2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)c1ccc(-c2nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1.COc1cccc(NC(=O)c2ccc3nc(-c4ccc(N)cc4)[nH]c3c2)c1
InChIInChI=1S/C22H19ClN4O.C21H18N4O2/c1-27(2)18-10-3-14(4-11-18)21-25-19-12-5-15(13-20(19)26-21)22(28)24-17-8-6-16(23)7-9-17;1-27-17-4-2-3-16(12-17)23-21(26)14-7-10-18-19(11-14)25-20(24-18)13-5-8-15(22)9-6-13/h3-13H,1-2H3,(H,24,28)(H,25,26);2-12H,22H2,1H3,(H,23,26)(H,24,25)
InChIKeyHSXXRAIABNEDIV-UHFFFAOYSA-N
MW749.28 g/mol
LogP9.27
Rot. Bonds8

About 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide

2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 164997337) has the molecular formula C43H37ClN8O3 and a molecular weight of 749.28 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID164997337
Molecular FormulaC43H37ClN8O3
Molecular Weight749.28 g/mol
Exact Mass748.27
IUPAC Name2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)c1ccc(-c2nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1.COc1cccc(NC(=O)c2ccc3nc(-c4ccc(N)cc4)[nH]c3c2)c1
InChIInChI=1S/C22H19ClN4O.C21H18N4O2/c1-27(2)18-10-3-14(4-11-18)21-25-19-12-5-15(13-20(19)26-21)22(28)24-17-8-6-16(23)7-9-17;1-27-17-4-2-3-16(12-17)23-21(26)14-7-10-18-19(11-14)25-20(24-18)13-5-8-15(22)9-6-13/h3-13H,1-2H3,(H,24,28)(H,25,26);2-12H,22H2,1H3,(H,23,26)(H,24,25)
InChIKeyHSXXRAIABNEDIV-UHFFFAOYSA-N
XLogP9.27
TPSA154.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.28
LogP ≤ 59.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 67113265
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
2-[4-(dimethylamino)phenyl]-N-(6-methoxy-3-pyridinyl)-3H-benzimidazole-5-carboxamide
CID 134373088
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
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-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide
CID 67686397

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide (CID 164997337) is 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide is CN(C)c1ccc(-c2nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1.COc1cccc(NC(=O)c2ccc3nc(-c4ccc(N)cc4)[nH]c3c2)c1.
What is the InChIKey of 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HSXXRAIABNEDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O.C21H18N4O2/c1-27(2)18-10-3-14(4-11-18)21-25-19-12-5-15(13-20(19)26-21)22(28)24-17-8-6-16(23)7-9-17;1-27-17-4-2-3-16(12-17)23-21(26)14-7-10-18-19(11-14)25-20(24-18)13-5-8-15(22)9-6-13/h3-13H,1-2H3,(H,24,28)(H,25,26);2-12H,22H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide?
2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 749.28 g/mol, XLogP of 9.27, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(3-methoxyphenyl)-3H-benzimidazole-5-carboxamide;N-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 164997337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).