2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate

C17H17ClN2O3 — CID 52708800

IUPAC2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate
SMILESO=C(CCc1cccc(Cl)c1)OCCNC(=O)c1ccncc1
InChIInChI=1S/C17H17ClN2O3/c18-15-3-1-2-13(12-15)4-5-16(21)23-11-10-20-17(22)14-6-8-19-9-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,20,22)
InChIKeyYVPUVGBNRIYDIL-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.64
Rot. Bonds7

About 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate

2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate (PubChem CID 52708800) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Name2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate
PubChem CID52708800
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate
SMILESO=C(CCc1cccc(Cl)c1)OCCNC(=O)c1ccncc1
InChIInChI=1S/C17H17ClN2O3/c18-15-3-1-2-13(12-15)4-5-16(21)23-11-10-20-17(22)14-6-8-19-9-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,20,22)
InChIKeyYVPUVGBNRIYDIL-UHFFFAOYSA-N
XLogP2.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-methoxyethyl)pyridine-3,5-dicarboxamide
CID 109103459
2-(pyridine-4-carbonylamino)ethyl 2-(4-chlorophenoxy)acetate
CID 3405272
2-(pyridine-4-carbonylamino)ethyl 3-methyl-5-phenylpentanoate
CID 86868821
2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate
CID 78832630
3,4-dichloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 888038
2-benzamidoethyl pyridine-4-carboxylate
CID 2174536
4-[4-[2-(3-chlorophenyl)ethylcarbamoyl]phenoxy]benzamide
CID 56545147
N-[2-(3-chlorophenyl)ethyl]-4-imidazol-1-ylbenzamide
CID 31533323
2-(pyridine-4-carbonylamino)ethyl 5-chloro-2-methoxybenzoate
CID 60592379
3-amino-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 28722348
N-[2-(3-chlorophenyl)ethyl]-2-[methyl(2-pyridin-4-ylethyl)amino]pyridine-4-carboxamide
CID 109173178
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725997

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate?
The IUPAC name of 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate (CID 52708800) is 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate.
What is the SMILES notation for 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate?
The canonical SMILES for 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate is O=C(CCc1cccc(Cl)c1)OCCNC(=O)c1ccncc1.
What is the InChIKey of 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate?
The InChIKey is YVPUVGBNRIYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-15-3-1-2-13(12-15)4-5-16(21)23-11-10-20-17(22)14-6-8-19-9-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,20,22).
What are the key properties of 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate?
2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate has a molecular weight of 332.79 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-4-carbonylamino)ethyl 3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 52708800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).