3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol

C20H16N4O — CID 142077054

IUPAC3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
SMILES[H]/N=C(\c1nc2ccccc2[nH]1)c1cc(-c2cccc(O)c2)ccc1N
InChIInChI=1S/C20H16N4O/c21-16-9-8-13(12-4-3-5-14(25)10-12)11-15(16)19(22)20-23-17-6-1-2-7-18(17)24-20/h1-11,22,25H,21H2,(H,23,24)/b22-19-
InChIKeyGMLSJLZZIPZVPX-QOCHGBHMSA-N
MW328.38 g/mol
LogP3.93
Rot. Bonds3

About 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol

3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol (PubChem CID 142077054) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol.

Molecular Properties

Compound Name3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
PubChem CID142077054
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
SMILES[H]/N=C(\c1nc2ccccc2[nH]1)c1cc(-c2cccc(O)c2)ccc1N
InChIInChI=1S/C20H16N4O/c21-16-9-8-13(12-4-3-5-14(25)10-12)11-15(16)19(22)20-23-17-6-1-2-7-18(17)24-20/h1-11,22,25H,21H2,(H,23,24)/b22-19-
InChIKeyGMLSJLZZIPZVPX-QOCHGBHMSA-N
XLogP3.93
TPSA98.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline
CID 142077078
(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione
CID 140988947
4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline
CID 137037023
N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 137143194
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
CID 59472192
CID 59472192
5-bromo-3-[4-(methoxymethyl)-1H-benzimidazole-2-carboximidoyl]pyridin-2-amine
CID 143359539
5-isoquinolin-4-yl-3-(4-methyl-1H-benzimidazole-2-carboximidoyl)pyridin-2-amine
CID 143359599
3-amino-4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]phenol
CID 135585466
5-amino-N'-phenyl-6-(pyridine-4-carboximidoyl)-1H-benzimidazole-2-carbohydrazide
CID 155073571
3-[5-(1H-benzimidazol-2-yl)-4-phenylpyrazolidin-3-yl]phenol
CID 52972654

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol?
The IUPAC name of 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol (CID 142077054) is 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol.
What is the SMILES notation for 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol?
The canonical SMILES for 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol is [H]/N=C(\c1nc2ccccc2[nH]1)c1cc(-c2cccc(O)c2)ccc1N.
What is the InChIKey of 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol?
The InChIKey is GMLSJLZZIPZVPX-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H16N4O/c21-16-9-8-13(12-4-3-5-14(25)10-12)11-15(16)19(22)20-23-17-6-1-2-7-18(17)24-20/h1-11,22,25H,21H2,(H,23,24)/b22-19-.
What are the key properties of 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol?
3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol has a molecular weight of 328.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol is sourced from PubChem (CID 142077054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).