[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate

C17H22ClNO4 — CID 5192337

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESCC1CCCCC1NC(=O)COC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-12-4-2-3-5-15(12)19-16(20)10-23-17(21)11-22-14-8-6-13(18)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyMSUJJILAOQACLL-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.96
Rot. Bonds6

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate (PubChem CID 5192337) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
PubChem CID5192337
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESCC1CCCCC1NC(=O)COC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-12-4-2-3-5-15(12)19-16(20)10-23-17(21)11-22-14-8-6-13(18)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyMSUJJILAOQACLL-UHFFFAOYSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate (CID 5192337) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate is CC1CCCCC1NC(=O)COC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The InChIKey is MSUJJILAOQACLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-12-4-2-3-5-15(12)19-16(20)10-23-17(21)11-22-14-8-6-13(18)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 339.82 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 5192337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).