[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C23H28N2O5 — CID 2667032

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C23H28N2O5/c1-16-21(17(2)30-25-16)14-28-20-10-8-19(9-11-20)23(27)29-15-22(26)24-13-12-18-6-4-3-5-7-18/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,24,26)
InChIKeyQUZIPMZVMRTPCX-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.03
Rot. Bonds9

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2667032) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2667032
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C23H28N2O5/c1-16-21(17(2)30-25-16)14-28-20-10-8-19(9-11-20)23(27)29-15-22(26)24-13-12-18-6-4-3-5-7-18/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,24,26)
InChIKeyQUZIPMZVMRTPCX-UHFFFAOYSA-N
XLogP4.03
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

1-[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperidine-4-carboxamide
CID 4789023
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-methylcyclohexyl)benzamide
CID 24818340
4-[5-(4-ethoxyphenyl)isoxazol-3-yl]-N-(3-methoxypropyl)butanamide
CID 3242918
4-[5-(4-ethoxyphenyl)-3-isoxazolyl]-N-[(4-methylphenyl)methyl]butanamide
CID 11957211
(2S,6R)-4-((3,5-dimethylisoxazol-4-yl)methoxy)-2,6-difluorobenzyl 2,6-dimethylpiperazine-1-carboxylate
CID 9844378
trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146814403
trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180704
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2105000
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2442775
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2448238
[2-[[4-(Difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2449400
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2457722

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2667032) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is QUZIPMZVMRTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16-21(17(2)30-25-16)14-28-20-10-8-19(9-11-20)23(27)29-15-22(26)24-13-12-18-6-4-3-5-7-18/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,24,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 412.49 g/mol, XLogP of 4.03, 9 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] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2667032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).