3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid

C15H17FN2O3 — CID 76993769

IUPAC3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESCOCCN(CCC#N)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-21-10-9-18(8-2-7-17)14-5-3-12(11-13(14)16)4-6-15(19)20/h3-6,11H,2,8-10H2,1H3,(H,19,20)
InChIKeyUPXIGZTWOLXSLL-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.29
Rot. Bonds8

About 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid

3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76993769) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76993769
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESCOCCN(CCC#N)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-21-10-9-18(8-2-7-17)14-5-3-12(11-13(14)16)4-6-15(19)20/h3-6,11H,2,8-10H2,1H3,(H,19,20)
InChIKeyUPXIGZTWOLXSLL-UHFFFAOYSA-N
XLogP2.29
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-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)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062944
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339652
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983654
N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598565
3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde
CID 103339505
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile
CID 82966580

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid (CID 76993769) is 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid is COCCN(CCC#N)c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is UPXIGZTWOLXSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-21-10-9-18(8-2-7-17)14-5-3-12(11-13(14)16)4-6-15(19)20/h3-6,11H,2,8-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76993769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).