[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate

C17H23NO3 — CID 651616

IUPAC[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3/c1-12-8-10-14(11-9-12)16(21-13(2)19)17(20)18-15-6-4-3-5-7-15/h8-11,15-16H,3-7H2,1-2H3,(H,18,20)
InChIKeyUQEGBNLHDAVBHQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.05
Rot. Bonds4

About [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate

[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate (PubChem CID 651616) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate
PubChem CID651616
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3/c1-12-8-10-14(11-9-12)16(21-13(2)19)17(20)18-15-6-4-3-5-7-15/h8-11,15-16H,3-7H2,1-2H3,(H,18,20)
InChIKeyUQEGBNLHDAVBHQ-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate (CID 651616) is [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate is CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C)cc1.
What is the InChIKey of [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate?
The InChIKey is UQEGBNLHDAVBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-8-10-14(11-9-12)16(21-13(2)19)17(20)18-15-6-4-3-5-7-15/h8-11,15-16H,3-7H2,1-2H3,(H,18,20).
What are the key properties of [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate?
[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate has a molecular weight of 289.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 651616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).