[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C17H15ClN2O3 — CID 6212198

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c1-12-4-6-13(7-5-12)8-9-16(22)23-11-15(21)20-14-3-2-10-19-17(14)18/h2-10H,11H2,1H3,(H,20,21)/b9-8+
InChIKeyKRKLSHYILLWXFU-CMDGGOBGSA-N
MW330.77 g/mol
LogP3.24
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 6212198) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID6212198
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C17H15ClN2O3/c1-12-4-6-13(7-5-12)8-9-16(22)23-11-15(21)20-14-3-2-10-19-17(14)18/h2-10H,11H2,1H3,(H,20,21)/b9-8+
InChIKeyKRKLSHYILLWXFU-CMDGGOBGSA-N
XLogP3.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate 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-chloropyridin-3-yl)-6-oxopyran-3-carboxamide
CID 946154
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2-phenylacetate
CID 2093527
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 2571647
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6043886
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2096899
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2488101
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578902
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852855
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2437224
(E)-N-(2-chloropyridin-3-yl)-3-phenylprop-2-enamide
CID 931213
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2092342
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554740

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 6212198) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is KRKLSHYILLWXFU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-12-4-6-13(7-5-12)8-9-16(22)23-11-15(21)20-14-3-2-10-19-17(14)18/h2-10H,11H2,1H3,(H,20,21)/b9-8+.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 330.77 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 6212198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).