ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate

C22H33NO3 — CID 11739876

IUPACethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate
SMILESC=CCN(Cc1ccc(OC)cc1)C(CC(=O)OCC)C1CCCCC1
InChIInChI=1S/C22H33NO3/c1-4-15-23(17-18-11-13-20(25-3)14-12-18)21(16-22(24)26-5-2)19-9-7-6-8-10-19/h4,11-14,19,21H,1,5-10,15-17H2,2-3H3
InChIKeyZNAKJWBWABOTIM-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.59
Rot. Bonds10

About ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate

ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate (PubChem CID 11739876) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate
PubChem CID11739876
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nameethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate
SMILESC=CCN(Cc1ccc(OC)cc1)C(CC(=O)OCC)C1CCCCC1
InChIInChI=1S/C22H33NO3/c1-4-15-23(17-18-11-13-20(25-3)14-12-18)21(16-22(24)26-5-2)19-9-7-6-8-10-19/h4,11-14,19,21H,1,5-10,15-17H2,2-3H3
InChIKeyZNAKJWBWABOTIM-UHFFFAOYSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.59
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

N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpentan-2-amine
CID 138519029
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide;hydrochloride
CID 119741696
ethyl 2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]acetate
CID 78977811
ethyl 3-cyclopropyl-3-[(4-methoxyphenyl)methylamino]propanoate
CID 134161996
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
2-(cyclopentylamino)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 60686888
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100516413
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119741679
3-cyclohexyl-3-iodo-1-(4-methoxyphenyl)propan-1-one
CID 22934298
ethyl 3-(fluoromethyl)-5-(4-methoxyphenyl)pentanoate
CID 159573119
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249
2-[(4-methoxyphenyl)methyl-prop-2-enylamino]-N-methyl-N-propan-2-ylacetamide
CID 87033932

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate?
The IUPAC name of ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate (CID 11739876) is ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate?
The canonical SMILES for ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate is C=CCN(Cc1ccc(OC)cc1)C(CC(=O)OCC)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate?
The InChIKey is ZNAKJWBWABOTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-4-15-23(17-18-11-13-20(25-3)14-12-18)21(16-22(24)26-5-2)19-9-7-6-8-10-19/h4,11-14,19,21H,1,5-10,15-17H2,2-3H3.
What are the key properties of ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate?
ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate has a molecular weight of 359.51 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]propanoate is sourced from PubChem (CID 11739876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).