4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C16H21NO4 — CID 76992983

IUPAC4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(NC(=O)C(C)=C(C)C(=O)O)c1ccccc1OC
InChIInChI=1S/C16H21NO4/c1-5-13(12-8-6-7-9-14(12)21-4)17-15(18)10(2)11(3)16(19)20/h6-9,13H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyHNONRLKUVYBRBI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.68
Rot. Bonds6

About 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992983) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992983
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(NC(=O)C(C)=C(C)C(=O)O)c1ccccc1OC
InChIInChI=1S/C16H21NO4/c1-5-13(12-8-6-7-9-14(12)21-4)17-15(18)10(2)11(3)16(19)20/h6-9,13H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyHNONRLKUVYBRBI-UHFFFAOYSA-N
XLogP2.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[1-(2-methoxyphenyl)propyl]-3,3-dimethylbutanamide
CID 103928736
2-bromo-N-[1-(2-methoxyphenyl)propyl]butanamide
CID 62855577
2-chloro-N-[(1S)-1-(2-methoxyphenyl)propyl]benzamide
CID 38839315
(1S)-1-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)propyl]propan-1-amine
CID 102356404
3-[1-(2-methoxyphenyl)propylamino]propanoic acid
CID 43774787
2-(ethylamino)-N-[1-(2-methoxyphenyl)propyl]-2-methylpropanamide
CID 62833066
N-[2-[1-(2-methoxyphenyl)propylamino]ethyl]acetamide
CID 43770341
N-[1-(2-methoxyphenyl)propyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 46447077
methyl 2-[1-(2-methoxyphenyl)propylamino]-2-methylpropanoate
CID 43787124
3-[1-(2-methoxyphenyl)propylsulfamoyl]propanoic acid
CID 43709145
N-[1-(2-methoxyphenyl)propyl]-2-methylprop-2-en-1-amine
CID 115900226
N-benzyl-1-(2-methoxyphenyl)propan-1-amine
CID 43435153

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992983) is 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(NC(=O)C(C)=C(C)C(=O)O)c1ccccc1OC.
What is the InChIKey of 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is HNONRLKUVYBRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-13(12-8-6-7-9-14(12)21-4)17-15(18)10(2)11(3)16(19)20/h6-9,13H,5H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyphenyl)propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).