[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C20H27NO4 — CID 6140233

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C20H27NO4/c1-14-5-4-6-18(15(14)2)21-19(22)13-25-20(23)12-9-16-7-10-17(24-3)11-8-16/h7-12,14-15,18H,4-6,13H2,1-3H3,(H,21,22)/b12-9+
InChIKeyNOUBUVJLRXTABO-FMIVXFBMSA-N
MW345.44 g/mol
LogP3.19
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6140233) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6140233
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C20H27NO4/c1-14-5-4-6-18(15(14)2)21-19(22)13-25-20(23)12-9-16-7-10-17(24-3)11-8-16/h7-12,14-15,18H,4-6,13H2,1-3H3,(H,21,22)/b12-9+
InChIKeyNOUBUVJLRXTABO-FMIVXFBMSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

N-cyclohexyl-3-(4-ethoxyphenyl)acrylamide
CID 797113
2-(4-ethylphenoxy)-N-(2-phenylethyl)acetamide
CID 673837
N-cyclopentyl-2-(4-propan-2-ylphenoxy)acetamide
CID 798624
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 2376869
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2407203
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543523
[2-(Cyclohexylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556394
[2-(Cyclopropylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595950
2-(4-Isopropyl-phenoxy)-N-(1-phenyl-ethyl)-acetamide
CID 2788031
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 4093242
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6151532
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6182229

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 6140233) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NC2CCCC(C)C2C)cc1.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is NOUBUVJLRXTABO-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14-5-4-6-18(15(14)2)21-19(22)13-25-20(23)12-9-16-7-10-17(24-3)11-8-16/h7-12,14-15,18H,4-6,13H2,1-3H3,(H,21,22)/b12-9+.
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 345.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6140233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).