2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide

C21H20N6O2 — CID 174846726

IUPAC2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)cc1.Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
InChIInChI=1S/C13H12N4.C8H8N2O2/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-7H,14-15H2,(H,16,17);1-4H,(H2,9,11)(H2,10,12)
InChIKeyRSZHYGQWDMWYMB-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.28
Rot. Bonds3

About 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide

2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide (PubChem CID 174846726) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
PubChem CID174846726
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)cc1.Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
InChIInChI=1S/C13H12N4.C8H8N2O2/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-7H,14-15H2,(H,16,17);1-4H,(H2,9,11)(H2,10,12)
InChIKeyRSZHYGQWDMWYMB-UHFFFAOYSA-N
XLogP2.28
TPSA166.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
4-(6-amino-1H-benzimidazol-2-yl)phenol
CID 763218
1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408811
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
4-(6-amino-1H-benzimidazol-2-yl)phenol dichloride
CID 135987130
4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731138
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide?
The IUPAC name of 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide (CID 174846726) is 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide?
The canonical SMILES for 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(N)=O)cc1.Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide?
The InChIKey is RSZHYGQWDMWYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4.C8H8N2O2/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-7H,14-15H2,(H,16,17);1-4H,(H2,9,11)(H2,10,12).
What are the key properties of 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide?
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide is sourced from PubChem (CID 174846726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).