4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C21H19N3O3 — CID 90154511

IUPAC4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O3/c1-14-8-9-15(2)24(14)19-12-17(10-11-18(19)21(26)27)20(25)23-22-13-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,25)(H,26,27)/b22-13+
InChIKeyWAIHZIFSCWCCTR-LPYMAVHISA-N
MW361.40 g/mol
LogP3.56
Rot. Bonds5

About 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154511) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154511
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O3/c1-14-8-9-15(2)24(14)19-12-17(10-11-18(19)21(26)27)20(25)23-22-13-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,25)(H,26,27)/b22-13+
InChIKeyWAIHZIFSCWCCTR-LPYMAVHISA-N
XLogP3.56
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyrimidin-5-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154507
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]benzoic acid
CID 90154663
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
Benzoic acid, o-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213328
2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylic acid
CID 2735512
3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6883442
4-{2-[(2,6-Dimethyl-3-quinolinyl)carbonyl]carbohydrazonoyl}benzoic acid
CID 9564833
5-[3-((E)-{[3-(dimethylamino)benzoyl]hydrazono}methyl)-2,5-dimethyl-1H-pyrrol-1-yl]isophthalic acid
CID 16470693
4-((E)-{[(4-{[(2E)-2-(4-carboxybenzylidene)hydrazino]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]hydrazono}methyl)benzoic acid
CID 20846810
4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154511) is 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is WAIHZIFSCWCCTR-LPYMAVHISA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-8-9-15(2)24(14)19-12-17(10-11-18(19)21(26)27)20(25)23-22-13-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,25)(H,26,27)/b22-13+.
What are the key properties of 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-benzylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).