4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid

C23H19N5O3 — CID 71594335

IUPAC4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2ccc(CNc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C23H19N5O3/c29-21(28-25-14-16-7-11-18(12-8-16)22(30)31)17-9-5-15(6-10-17)13-24-23-26-19-3-1-2-4-20(19)27-23/h1-12,14H,13H2,(H,28,29)(H,30,31)(H2,24,26,27)/b25-14+
InChIKeyHPZDJMFVPXOOLU-AFUMVMLFSA-N
MW413.44 g/mol
LogP3.64
Rot. Bonds7

About 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 71594335) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID71594335
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2ccc(CNc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C23H19N5O3/c29-21(28-25-14-16-7-11-18(12-8-16)22(30)31)17-9-5-15(6-10-17)13-24-23-26-19-3-1-2-4-20(19)27-23/h1-12,14H,13H2,(H,28,29)(H,30,31)(H2,24,26,27)/b25-14+
InChIKeyHPZDJMFVPXOOLU-AFUMVMLFSA-N
XLogP3.64
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049
4-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}benzoic acid
CID 9600849
methyl 4-{(E)-[2-(1H-benzimidazol-6-ylcarbonyl)hydrazinylidene]methyl}benzoate
CID 9616969
4-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956500
N'-(3-Allyl-2-hydroxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 135550904
4-{(E)-[({[1-(4-Chlorobenzyl)-1H-benzimidazol-2-YL]sulfanyl}acetyl)hydrazono]methyl}benzoic acid
CID 9594515
4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid
CID 10755250
4-[(2-Hexylbenzimidazol-1-yl)methyl]benzoic acid
CID 15129921
2-[2-(1H-benzimidazol-2-yl)-5-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603363
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603393
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(3-hydroxybenzylidene) benzohydrazide (2)
CID 118986829

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid (CID 71594335) is 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CNc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is HPZDJMFVPXOOLU-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19N5O3/c29-21(28-25-14-16-7-11-18(12-8-16)22(30)31)17-9-5-15(6-10-17)13-24-23-26-19-3-1-2-4-20(19)27-23/h1-12,14H,13H2,(H,28,29)(H,30,31)(H2,24,26,27)/b25-14+.
What are the key properties of 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 413.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-[(1H-benzimidazol-2-ylamino)methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 71594335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).