methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate

C16H16N2O4 — CID 138393821

IUPACmethyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(C(=O)Nc1ccccn1)c1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4/c1-21-12-8-6-11(7-9-12)14(16(20)22-2)15(19)18-13-5-3-4-10-17-13/h3-10,14H,1-2H3,(H,17,18,19)
InChIKeyAFNDQDXDHDXHNX-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate

methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate (PubChem CID 138393821) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate
PubChem CID138393821
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(C(=O)Nc1ccccn1)c1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4/c1-21-12-8-6-11(7-9-12)14(16(20)22-2)15(19)18-13-5-3-4-10-17-13/h3-10,14H,1-2H3,(H,17,18,19)
InChIKeyAFNDQDXDHDXHNX-UHFFFAOYSA-N
XLogP1.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-acetamido-3-(4-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 29466251
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
2-chloro-N-pyridin-2-ylpropanamide
CID 16789014
2,4-dihydroxy-3,3-dimethyl-N-pyridin-2-ylbutanamide
CID 119095301
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[3-oxo-3-(pyridin-2-ylamino)propyl]propanamide
CID 51964849
2-(4-chlorophenoxy)-N-pyridin-2-ylpropanamide
CID 51193962
methyl (2S)-2-phenyl-2-(pyridin-2-ylamino)acetate
CID 102268915
methyl 2-[4-(pyridin-2-ylamino)phenyl]propanoate
CID 13054234
N-[3-(4-methoxyphenyl)-3-phenylpropyl]pyridin-2-amine
CID 54373068
(2S,3S)-2-amino-3-methyl-N-pyridin-2-ylpentanamide;dihydrochloride
CID 139893651
(3-methoxyphenyl) N-pyridin-2-ylcarbamate
CID 102435207
2-(5-methoxyindol-1-yl)-N-pyridin-2-ylacetamide
CID 29137208

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate (CID 138393821) is methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate is COC(=O)C(C(=O)Nc1ccccn1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate?
The InChIKey is AFNDQDXDHDXHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-12-8-6-11(7-9-12)14(16(20)22-2)15(19)18-13-5-3-4-10-17-13/h3-10,14H,1-2H3,(H,17,18,19).
What are the key properties of methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate?
methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate has a molecular weight of 300.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-3-oxo-3-(pyridin-2-ylamino)propanoate is sourced from PubChem (CID 138393821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).