[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate

C16H20ClNO3 — CID 4072806

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c17-14-8-6-12(7-9-14)10-18-15(19)11-21-16(20)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,18,19)
InChIKeyWIOSHENGFSSLFH-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.08
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 4072806) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate
PubChem CID4072806
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c17-14-8-6-12(7-9-14)10-18-15(19)11-21-16(20)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,18,19)
InChIKeyWIOSHENGFSSLFH-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate (CID 4072806) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is WIOSHENGFSSLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-14-8-6-12(7-9-14)10-18-15(19)11-21-16(20)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,18,19).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 4072806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).