[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate

C16H20ClNO3 — CID 2352738

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCC1CCCCC1
InChIInChI=1S/C16H20ClNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)
InChIKeyBVCQJTVVMPHWQM-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.19
Rot. Bonds5

About [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 2352738) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
PubChem CID2352738
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCC1CCCCC1
InChIInChI=1S/C16H20ClNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)
InChIKeyBVCQJTVVMPHWQM-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate (CID 2352738) is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is BVCQJTVVMPHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 309.79 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 2352738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).