methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate

C26H31NO4 — CID 108767571

IUPACmethyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOc1ccc(/C=C(/C(=O)NCC2CCCCC2C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C26H31NO4/c1-3-31-22-15-13-19(14-16-22)17-24(20-9-5-4-6-10-20)25(28)27-18-21-11-7-8-12-23(21)26(29)30-2/h4-6,9-10,13-17,21,23H,3,7-8,11-12,18H2,1-2H3,(H,27,28)/b24-17+
InChIKeyZKWUWUPCRLTDAD-JJIBRWJFSA-N
MW421.54 g/mol
LogP4.72
Rot. Bonds8

About methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108767571) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID108767571
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namemethyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOc1ccc(/C=C(/C(=O)NCC2CCCCC2C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C26H31NO4/c1-3-31-22-15-13-19(14-16-22)17-24(20-9-5-4-6-10-20)25(28)27-18-21-11-7-8-12-23(21)26(29)30-2/h4-6,9-10,13-17,21,23H,3,7-8,11-12,18H2,1-2H3,(H,27,28)/b24-17+
InChIKeyZKWUWUPCRLTDAD-JJIBRWJFSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide
CID 1121502
trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755838
methyl 2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylate
CID 108783643
N-cycloheptyl-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2930228
(E)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 126180329
(E)-N-[(2-ethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 28576235
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
(E)-3-(4-ethoxyphenyl)-N-(2-indol-1-ylethyl)-2-phenylprop-2-enamide
CID 108750545
(E)-3-(4-ethoxyphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-phenylprop-2-enamide
CID 108760697
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxyphenyl)-2-phenylprop-2-enamide
CID 108760549
(E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide
CID 108760393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (CID 108767571) is methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is CCOc1ccc(/C=C(/C(=O)NCC2CCCCC2C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is ZKWUWUPCRLTDAD-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-31-22-15-13-19(14-16-22)17-24(20-9-5-4-6-10-20)25(28)27-18-21-11-7-8-12-23(21)26(29)30-2/h4-6,9-10,13-17,21,23H,3,7-8,11-12,18H2,1-2H3,(H,27,28)/b24-17+.
What are the key properties of methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108767571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).