[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C20H21NO5 — CID 2367017

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1O
InChIInChI=1S/C20H21NO5/c1-21(13-16-6-4-3-5-7-16)19(23)14-26-20(24)11-9-15-8-10-17(22)18(12-15)25-2/h3-12,22H,13-14H2,1-2H3/b11-9+
InChIKeyITBNJSJZLXRQQZ-PKNBQFBNSA-N
MW355.39 g/mol
LogP2.62
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2367017) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2367017
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1O
InChIInChI=1S/C20H21NO5/c1-21(13-16-6-4-3-5-7-16)19(23)14-26-20(24)11-9-15-8-10-17(22)18(12-15)25-2/h3-12,22H,13-14H2,1-2H3/b11-9+
InChIKeyITBNJSJZLXRQQZ-PKNBQFBNSA-N
XLogP2.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2367017) is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2)ccc1O.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ITBNJSJZLXRQQZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-21(13-16-6-4-3-5-7-16)19(23)14-26-20(24)11-9-15-8-10-17(22)18(12-15)25-2/h3-12,22H,13-14H2,1-2H3/b11-9+.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 355.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2367017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).