(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid

C14H19NO4 — CID 115237156

IUPAC(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid
SMILESCOc1cc(C)c(CNC/C=C/C(=O)O)c(OC)c1
InChIInChI=1S/C14H19NO4/c1-10-7-11(18-2)8-13(19-3)12(10)9-15-6-4-5-14(16)17/h4-5,7-8,15H,6,9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyMGWIVLCBQGSXPX-SNAWJCMRSA-N
MW265.31 g/mol
LogP1.74
Rot. Bonds7

About (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid

(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid (PubChem CID 115237156) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid
PubChem CID115237156
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid
SMILESCOc1cc(C)c(CNC/C=C/C(=O)O)c(OC)c1
InChIInChI=1S/C14H19NO4/c1-10-7-11(18-2)8-13(19-3)12(10)9-15-6-4-5-14(16)17/h4-5,7-8,15H,6,9H2,1-3H3,(H,16,17)/b5-4+
InChIKeyMGWIVLCBQGSXPX-SNAWJCMRSA-N
XLogP1.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic 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

N-[(2,4-dimethoxy-6-methylphenyl)methyl]carbamoyl chloride
CID 115194702
1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide
CID 115172240
(E)-4-(2,4-dimethoxy-6-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956367
N'-[(2,4-dimethoxy-6-methylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198564
(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid
CID 115236912
methyl 3-(2,4-dimethoxy-6-methylphenyl)-2,2-dimethylpropanoate
CID 116927600
N-[(2,4-dimethoxy-6-methylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208846
3-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]propanamide
CID 115173817
methyl 3-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43344264
(2-hydroxy-4,6-dimethoxyphenyl)methylcarbamic acid
CID 172824668
5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802
2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
CID 115130211

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid (CID 115237156) is (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid is COc1cc(C)c(CNC/C=C/C(=O)O)c(OC)c1.
What is the InChIKey of (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid?
The InChIKey is MGWIVLCBQGSXPX-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-7-11(18-2)8-13(19-3)12(10)9-15-6-4-5-14(16)17/h4-5,7-8,15H,6,9H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid?
(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 115237156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).