4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid

C15H19NO3 — CID 51087525

IUPAC4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid
SMILESCC/C=C(/C)C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-4-5-11(2)14(17)16(3)10-12-6-8-13(9-7-12)15(18)19/h5-9H,4,10H2,1-3H3,(H,18,19)/b11-5-
InChIKeyTXYZRWCDYSUNTB-WZUFQYTHSA-N
MW261.32 g/mol
LogP2.70
Rot. Bonds5

About 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid

4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid (PubChem CID 51087525) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid
PubChem CID51087525
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid
SMILESCC/C=C(/C)C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-4-5-11(2)14(17)16(3)10-12-6-8-13(9-7-12)15(18)19/h5-9H,4,10H2,1-3H3,(H,18,19)/b11-5-
InChIKeyTXYZRWCDYSUNTB-WZUFQYTHSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]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

(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-N,2-dimethylpent-2-enamide
CID 94082091
(E)-N,2-dimethyl-N-(thiophen-3-ylmethyl)pent-2-enamide
CID 94082032
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
CID 114617979
(Z)-N-(furan-2-ylmethyl)-N,2-dimethylpent-2-enamide
CID 51077874
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[(4-carboxyphenyl)methyl-[2-(hydroxyamino)pent-2-enyl]amino]methyl]benzoic acid
CID 166776149
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid (CID 51087525) is 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid is CC/C=C(/C)C(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is TXYZRWCDYSUNTB-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-11(2)14(17)16(3)10-12-6-8-13(9-7-12)15(18)19/h5-9H,4,10H2,1-3H3,(H,18,19)/b11-5-.
What are the key properties of 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid?
4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 51087525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).