[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C22H31NO6 — CID 3881246

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H31NO6/c1-26-18-13-17(14-19(27-2)22(18)28-3)9-10-21(25)29-15-20(24)23-12-11-16-7-5-4-6-8-16/h7,13-14H,4-6,8-12,15H2,1-3H3,(H,23,24)
InChIKeyUOEKYZCFTPBDMY-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.19
Rot. Bonds11

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 3881246) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID3881246
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C22H31NO6/c1-26-18-13-17(14-19(27-2)22(18)28-3)9-10-21(25)29-15-20(24)23-12-11-16-7-5-4-6-8-16/h7,13-14H,4-6,8-12,15H2,1-3H3,(H,23,24)
InChIKeyUOEKYZCFTPBDMY-UHFFFAOYSA-N
XLogP3.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide
CID 3840814
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997425
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776426
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667448
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713905
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 29459999

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 3881246) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)NCCC2=CCCCC2)cc(OC)c1OC.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is UOEKYZCFTPBDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-26-18-13-17(14-19(27-2)22(18)28-3)9-10-21(25)29-15-20(24)23-12-11-16-7-5-4-6-8-16/h7,13-14H,4-6,8-12,15H2,1-3H3,(H,23,24).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 405.49 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 3881246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).