[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

C21H29NO4 — CID 7997425

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)NCCC2=CCCCC2)c(C)c1
InChIInChI=1S/C21H29NO4/c1-15-11-16(2)21(17(3)12-15)26-14-20(24)25-13-19(23)22-10-9-18-7-5-4-6-8-18/h7,11-12H,4-6,8-10,13-14H2,1-3H3,(H,22,23)
InChIKeyUIOVAIFFTJKZQC-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.54
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 7997425) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID7997425
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)NCCC2=CCCCC2)c(C)c1
InChIInChI=1S/C21H29NO4/c1-15-11-16(2)21(17(3)12-15)26-14-20(24)25-13-19(23)22-10-9-18-7-5-4-6-8-18/h7,11-12H,4-6,8-10,13-14H2,1-3H3,(H,22,23)
InChIKeyUIOVAIFFTJKZQC-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dimethylphenoxy)acetamide
CID 837554
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 4781473
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,4,6-trimethylanilino)acetamide
CID 54811825
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3881246
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126030780
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92684033
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405530

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (CID 7997425) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)OCC(=O)NCCC2=CCCCC2)c(C)c1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is UIOVAIFFTJKZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-15-11-16(2)21(17(3)12-15)26-14-20(24)25-13-19(23)22-10-9-18-7-5-4-6-8-18/h7,11-12H,4-6,8-10,13-14H2,1-3H3,(H,22,23).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 359.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 7997425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).