[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

C21H29NO5 — CID 7804101

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-4-7-16-10-11-18(19(12-16)25-3)26-14-21(24)27-13-20(23)22-17-9-6-5-8-15(17)2/h4,10-12,15,17H,1,5-9,13-14H2,2-3H3,(H,22,23)/t15-,17-/m0/s1
InChIKeyOMWOSIRRLOPFJR-RDJZCZTQSA-N
MW375.47 g/mol
LogP3.04
Rot. Bonds9

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (PubChem CID 7804101) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
PubChem CID7804101
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-4-7-16-10-11-18(19(12-16)25-3)26-14-21(24)27-13-20(23)22-17-9-6-5-8-15(17)2/h4,10-12,15,17H,1,5-9,13-14H2,2-3H3,(H,22,23)/t15-,17-/m0/s1
InChIKeyOMWOSIRRLOPFJR-RDJZCZTQSA-N
XLogP3.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766228
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 18083381
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804098
methyl 2-[2-(2-methoxy-2-oxoethoxy)-4-prop-2-enylphenoxy]acetate
CID 67377849
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804130
2-(2-methoxyphenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7834380
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide
CID 112788449
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804136
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435738
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435735
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804200

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (CID 7804101) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is C=CCc1ccc(OCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c(OC)c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The InChIKey is OMWOSIRRLOPFJR-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H29NO5/c1-4-7-16-10-11-18(19(12-16)25-3)26-14-21(24)27-13-20(23)22-17-9-6-5-8-15(17)2/h4,10-12,15,17H,1,5-9,13-14H2,2-3H3,(H,22,23)/t15-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate has a molecular weight of 375.47 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is sourced from PubChem (CID 7804101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).