[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C20H27NO4 — CID 42983598

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)NC1CCCCC1C
InChIInChI=1S/C20H27NO4/c1-3-24-18-11-7-5-9-16(18)12-13-20(23)25-14-19(22)21-17-10-6-4-8-15(17)2/h5,7,9,11-13,15,17H,3-4,6,8,10,14H2,1-2H3,(H,21,22)/b13-12+
InChIKeySLKXNUNOBSTKDC-OUKQBFOZSA-N
MW345.44 g/mol
LogP3.34
Rot. Bonds7

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 42983598) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID42983598
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)NC1CCCCC1C
InChIInChI=1S/C20H27NO4/c1-3-24-18-11-7-5-9-16(18)12-13-20(23)25-14-19(22)21-17-10-6-4-8-15(17)2/h5,7,9,11-13,15,17H,3-4,6,8,10,14H2,1-2H3,(H,21,22)/b13-12+
InChIKeySLKXNUNOBSTKDC-OUKQBFOZSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850926
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 11917638
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786916
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872403
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850402
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 5135903
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949488
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649414
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649411
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850850
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850660
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 42983598) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCC(=O)NC1CCCCC1C.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is SLKXNUNOBSTKDC-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-24-18-11-7-5-9-16(18)12-13-20(23)25-14-19(22)21-17-10-6-4-8-15(17)2/h5,7,9,11-13,15,17H,3-4,6,8,10,14H2,1-2H3,(H,21,22)/b13-12+.
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 345.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42983598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).