[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate

C21H23NO4 — CID 55570576

IUPAC[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)N(C)C(C)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-4-14-25-19-12-10-18(11-13-19)21(24)26-15-20(23)22(3)16(2)17-8-6-5-7-9-17/h4-13,16H,1,14-15H2,2-3H3
InChIKeyOJQXHXPCCKTTAL-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.63
Rot. Bonds8

About [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate (PubChem CID 55570576) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate
PubChem CID55570576
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)N(C)C(C)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-4-14-25-19-12-10-18(11-13-19)21(24)26-15-20(23)22(3)16(2)17-8-6-5-7-9-17/h4-13,16H,1,14-15H2,2-3H3
InChIKeyOJQXHXPCCKTTAL-UHFFFAOYSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46811420
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 9457812
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509415
2-(4-benzoylphenoxy)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24683025

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate?
The IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate (CID 55570576) is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCC(=O)N(C)C(C)c2ccccc2)cc1.
What is the InChIKey of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate?
The InChIKey is OJQXHXPCCKTTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-14-25-19-12-10-18(11-13-19)21(24)26-15-20(23)22(3)16(2)17-8-6-5-7-9-17/h4-13,16H,1,14-15H2,2-3H3.
What are the key properties of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate?
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 55570576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).