[2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C22H25NO4 — CID 7501772

IUPAC[2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(CO)cc1
InChIInChI=1S/C22H25NO4/c24-15-17-11-13-18(14-12-17)22(26)27-16-21(25)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20,24H,2,5-6,9-10,15-16H2
InChIKeyOHDDPZMVJSEPJV-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.70
Rot. Bonds6

About [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 7501772) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID7501772
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(CO)cc1
InChIInChI=1S/C22H25NO4/c24-15-17-11-13-18(14-12-17)22(26)27-16-21(25)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20,24H,2,5-6,9-10,15-16H2
InChIKeyOHDDPZMVJSEPJV-UHFFFAOYSA-N
XLogP3.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 7501772) is [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(OCC(=O)N(c1ccccc1)C1CCCCC1)c1ccc(CO)cc1.
What is the InChIKey of [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is OHDDPZMVJSEPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-15-17-11-13-18(14-12-17)22(26)27-16-21(25)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20,24H,2,5-6,9-10,15-16H2.
What are the key properties of [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-cyclohexylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 7501772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).