methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate

C17H17ClN2O3 — CID 119050142

IUPACmethyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(Cl)c1C)c1ccncc1
InChIInChI=1S/C17H17ClN2O3/c1-11-13(4-3-5-14(11)18)17(22)20-15(10-16(21)23-2)12-6-8-19-9-7-12/h3-9,15H,10H2,1-2H3,(H,20,22)
InChIKeyGQTPWSIYJRZERR-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.08
Rot. Bonds5

About methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate

methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate (PubChem CID 119050142) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate
PubChem CID119050142
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Namemethyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(Cl)c1C)c1ccncc1
InChIInChI=1S/C17H17ClN2O3/c1-11-13(4-3-5-14(11)18)17(22)20-15(10-16(21)23-2)12-6-8-19-9-7-12/h3-9,15H,10H2,1-2H3,(H,20,22)
InChIKeyGQTPWSIYJRZERR-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl (3R)-3-(4-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoate
CID 27700837
methyl 3-(4-chlorophenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 55633058
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 107097794
2-methyl-N-(1-pyridin-4-ylpropyl)benzamide
CID 122142222
methyl (3S)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-pyridin-4-ylpropanoate
CID 100667157
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate (CID 119050142) is methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate is COC(=O)CC(NC(=O)c1cccc(Cl)c1C)c1ccncc1.
What is the InChIKey of methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate?
The InChIKey is GQTPWSIYJRZERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11-13(4-3-5-14(11)18)17(22)20-15(10-16(21)23-2)12-6-8-19-9-7-12/h3-9,15H,10H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate?
methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate has a molecular weight of 332.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 119050142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).