4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide

C22H16N6O2 — CID 142169440

IUPAC4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide
SMILESCc1ccc(-c2nc3ccc(C(=O)Nc4ccc(C(=O)N=[N+]=[N-])cc4)cc3[nH]2)cc1
InChIInChI=1S/C22H16N6O2/c1-13-2-4-14(5-3-13)20-25-18-11-8-16(12-19(18)26-20)21(29)24-17-9-6-15(7-10-17)22(30)27-28-23/h2-12H,1H3,(H,24,29)(H,25,26)
InChIKeyDGMCMDHPKMHZDX-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.24
Rot. Bonds4

About 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide

4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide (PubChem CID 142169440) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide
PubChem CID142169440
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide
SMILESCc1ccc(-c2nc3ccc(C(=O)Nc4ccc(C(=O)N=[N+]=[N-])cc4)cc3[nH]2)cc1
InChIInChI=1S/C22H16N6O2/c1-13-2-4-14(5-3-13)20-25-18-11-8-16(12-19(18)26-20)21(29)24-17-9-6-15(7-10-17)22(30)27-28-23/h2-12H,1H3,(H,24,29)(H,25,26)
InChIKeyDGMCMDHPKMHZDX-UHFFFAOYSA-N
XLogP5.24
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938
N-(4-bromophenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578973
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
N-(3,5-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578861
N-(3,4-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578851
3-bromo-4-methoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17360789
3-chloro-4-ethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17297281
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-2-chloro-4-methylbenzamide
CID 20695031
4-[amino-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl azide
CID 174690572

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide?
The IUPAC name of 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide (CID 142169440) is 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide.
What is the SMILES notation for 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide?
The canonical SMILES for 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide is Cc1ccc(-c2nc3ccc(C(=O)Nc4ccc(C(=O)N=[N+]=[N-])cc4)cc3[nH]2)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide?
The InChIKey is DGMCMDHPKMHZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c1-13-2-4-14(5-3-13)20-25-18-11-8-16(12-19(18)26-20)21(29)24-17-9-6-15(7-10-17)22(30)27-28-23/h2-12H,1H3,(H,24,29)(H,25,26).
What are the key properties of 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide?
4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide has a molecular weight of 396.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)-3H-benzimidazole-5-carbonyl]amino]benzoyl azide is sourced from PubChem (CID 142169440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).