(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid

C14H19NO4 — CID 115237180

IUPAC(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
SMILESCOc1ccc(OC)c(CN(C)C/C=C/C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-15(8-4-5-14(16)17)10-11-9-12(18-2)6-7-13(11)19-3/h4-7,9H,8,10H2,1-3H3,(H,16,17)/b5-4+
InChIKeyNTWUWVPPYZWIEP-SNAWJCMRSA-N
MW265.31 g/mol
LogP1.78
Rot. Bonds7

About (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid

(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid (PubChem CID 115237180) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
PubChem CID115237180
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
SMILESCOc1ccc(OC)c(CN(C)C/C=C/C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-15(8-4-5-14(16)17)10-11-9-12(18-2)6-7-13(11)19-3/h4-7,9H,8,10H2,1-3H3,(H,16,17)/b5-4+
InChIKeyNTWUWVPPYZWIEP-SNAWJCMRSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(2,5-dimethoxyphenyl)methyl-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

(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
3-amino-N-[(2,5-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 39355922
N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167920
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
N-[(4-cyanophenyl)methyl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide
CID 78852195
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39382765

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid (CID 115237180) is (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid is COc1ccc(OC)c(CN(C)C/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid?
The InChIKey is NTWUWVPPYZWIEP-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(8-4-5-14(16)17)10-11-9-12(18-2)6-7-13(11)19-3/h4-7,9H,8,10H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid?
(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 115237180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).