4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid

C19H19N3O4 — CID 1271190

IUPAC4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid
SMILESCc1ccc(C=NNC(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H19N3O4/c1-13-2-4-14(5-3-13)12-20-22-19(26)15-6-8-16(9-7-15)21-17(23)10-11-18(24)25/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyBCOBICWYEQFYKX-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.56
Rot. Bonds7

About 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid

4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid (PubChem CID 1271190) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid
PubChem CID1271190
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid
SMILESCc1ccc(C=NNC(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H19N3O4/c1-13-2-4-14(5-3-13)12-20-22-19(26)15-6-8-16(9-7-15)21-17(23)10-11-18(24)25/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyBCOBICWYEQFYKX-UHFFFAOYSA-N
XLogP2.56
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylideneamino)-4-(pentanoylamino)benzamide
CID 4926082
N-[(E)-benzylideneamino]-4-(pentanoylamino)benzamide
CID 6232539
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 96886328
4-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 913551
4-methyl-N-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3859238
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
4-acetamido-N-[(Z)-benzylideneamino]benzamide
CID 5397950
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-(propanoylamino)benzamide
CID 5432105
N-[(E)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126256143

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid (CID 1271190) is 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid is Cc1ccc(C=NNC(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is BCOBICWYEQFYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-2-4-14(5-3-13)12-20-22-19(26)15-6-8-16(9-7-15)21-17(23)10-11-18(24)25/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid?
4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-methylphenyl)methylideneamino]carbamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 1271190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).