cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one

C16H23NO2 — CID 89326713

IUPACcis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@H](ONc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-2-3-7-13-10-11-15(18)16(12-13)19-17-14-8-5-4-6-9-14/h4-6,8-9,13,16-17H,2-3,7,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyRCONRKJSPKMODU-XJKSGUPXSA-N
MW261.36 g/mol
LogP3.96
Rot. Bonds6

About cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one

cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one (PubChem CID 89326713) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one
PubChem CID89326713
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Namecis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@H](ONc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-2-3-7-13-10-11-15(18)16(12-13)19-17-14-8-5-4-6-9-14/h4-6,8-9,13,16-17H,2-3,7,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyRCONRKJSPKMODU-XJKSGUPXSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one 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 cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one (CID 89326713) is cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one is CCCC[C@H]1CCC(=O)[C@H](ONc2ccccc2)C1.
What is the InChIKey of cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one?
The InChIKey is RCONRKJSPKMODU-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-3-7-13-10-11-15(18)16(12-13)19-17-14-8-5-4-6-9-14/h4-6,8-9,13,16-17H,2-3,7,10-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one?
cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one has a molecular weight of 261.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-2-anilinooxy-4-butylcyclohexan-1-one is sourced from PubChem (CID 89326713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).