[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate

C17H22ClNO3 — CID 4782886

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H22ClNO3/c1-12(16(20)19-11-13-5-3-2-4-6-13)22-17(21)14-7-9-15(18)10-8-14/h7-10,12-13H,2-6,11H2,1H3,(H,19,20)
InChIKeySXYLANBCYKGVEY-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.58
Rot. Bonds5

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 4782886) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID4782886
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C17H22ClNO3/c1-12(16(20)19-11-13-5-3-2-4-6-13)22-17(21)14-7-9-15(18)10-8-14/h7-10,12-13H,2-6,11H2,1H3,(H,19,20)
InChIKeySXYLANBCYKGVEY-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate (CID 4782886) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate is CC(OC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is SXYLANBCYKGVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12(16(20)19-11-13-5-3-2-4-6-13)22-17(21)14-7-9-15(18)10-8-14/h7-10,12-13H,2-6,11H2,1H3,(H,19,20).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 323.82 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 4782886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).