[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate

C17H23NO3 — CID 3230529

IUPAC[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCC1)c1cccc(C)c1
InChIInChI=1S/C17H23NO3/c1-12-7-6-8-14(11-12)16(21-13(2)19)17(20)18-15-9-4-3-5-10-15/h6-8,11,15-16H,3-5,9-10H2,1-2H3,(H,18,20)
InChIKeyXWUGJKKZRFVWML-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.05
Rot. Bonds4

About [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate

[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate (PubChem CID 3230529) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate
PubChem CID3230529
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCC1)c1cccc(C)c1
InChIInChI=1S/C17H23NO3/c1-12-7-6-8-14(11-12)16(21-13(2)19)17(20)18-15-9-4-3-5-10-15/h6-8,11,15-16H,3-5,9-10H2,1-2H3,(H,18,20)
InChIKeyXWUGJKKZRFVWML-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-(3-methylphenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate (CID 3230529) is [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate is CC(=O)OC(C(=O)NC1CCCCC1)c1cccc(C)c1.
What is the InChIKey of [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate?
The InChIKey is XWUGJKKZRFVWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-7-6-8-14(11-12)16(21-13(2)19)17(20)18-15-9-4-3-5-10-15/h6-8,11,15-16H,3-5,9-10H2,1-2H3,(H,18,20).
What are the key properties of [2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl] acetate?
[2-(cyclohexylamino)-1-(3-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-(3-methylphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 3230529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).