3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid

C17H16N2O3 — CID 54372725

IUPAC3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(=O)N(Cc1ccccn1)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H16N2O3/c1-13(20)19(12-15-4-2-3-11-18-15)16-8-5-14(6-9-16)7-10-17(21)22/h2-11H,12H2,1H3,(H,21,22)
InChIKeyUUISZAIIHQJIEM-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.73
Rot. Bonds5

About 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid

3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 54372725) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID54372725
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(=O)N(Cc1ccccn1)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H16N2O3/c1-13(20)19(12-15-4-2-3-11-18-15)16-8-5-14(6-9-16)7-10-17(21)22/h2-11H,12H2,1H3,(H,21,22)
InChIKeyUUISZAIIHQJIEM-UHFFFAOYSA-N
XLogP2.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]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

N-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 12559708
(E)-4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 62342136
4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 76940627
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
2-amino-N-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 68993512
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
ethanol;3-phenylprop-2-enoic acid
CID 158830805
3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917933
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 60535776
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962486

Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid (CID 54372725) is 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid is CC(=O)N(Cc1ccccn1)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is UUISZAIIHQJIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-13(20)19(12-15-4-2-3-11-18-15)16-8-5-14(6-9-16)7-10-17(21)22/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54372725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).