2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid

C14H16N2O3 — CID 79275467

IUPAC2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(OC)c(C#N)c1
InChIInChI=1S/C14H16N2O3/c1-3-6-16(10-14(17)18)9-11-4-5-13(19-2)12(7-11)8-15/h3-5,7H,1,6,9-10H2,2H3,(H,17,18)
InChIKeySRLAQDIYUAQYKX-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.64
Rot. Bonds7

About 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid

2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79275467) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
PubChem CID79275467
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(OC)c(C#N)c1
InChIInChI=1S/C14H16N2O3/c1-3-6-16(10-14(17)18)9-11-4-5-13(19-2)12(7-11)8-15/h3-5,7H,1,6,9-10H2,2H3,(H,17,18)
InChIKeySRLAQDIYUAQYKX-UHFFFAOYSA-N
XLogP1.64
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic 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

2-[(3-cyano-4-methoxyphenyl)methyl-cyclopropylamino]acetic acid
CID 65340637
2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425994
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
CID 79270851
2-[(3-cyano-4-methoxyphenyl)methyl-propylamino]-N-methylacetamide
CID 65343735
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 65341033
2-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 65344306
5-[[ethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 65344165
2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 104819002
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid (CID 79275467) is 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is SRLAQDIYUAQYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-6-16(10-14(17)18)9-11-4-5-13(19-2)12(7-11)8-15/h3-5,7H,1,6,9-10H2,2H3,(H,17,18).
What are the key properties of 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79275467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).