1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone

C16H26N2O2 — CID 164736880

IUPAC1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOC2=C[C@@H](C)[C@@H](C)C=C2)CC1
InChIInChI=1S/C16H26N2O2/c1-13-4-5-16(12-14(13)2)20-11-10-17-6-8-18(9-7-17)15(3)19/h4-5,12-14H,6-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyHESRNFDJSLHZPY-UONOGXRCSA-N
MW278.40 g/mol
LogP1.89
Rot. Bonds4

About 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone

1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone (PubChem CID 164736880) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone
PubChem CID164736880
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOC2=C[C@@H](C)[C@@H](C)C=C2)CC1
InChIInChI=1S/C16H26N2O2/c1-13-4-5-16(12-14(13)2)20-11-10-17-6-8-18(9-7-17)15(3)19/h4-5,12-14H,6-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyHESRNFDJSLHZPY-UONOGXRCSA-N
XLogP1.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone 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 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone (CID 164736880) is 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOC2=C[C@@H](C)[C@@H](C)C=C2)CC1.
What is the InChIKey of 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone?
The InChIKey is HESRNFDJSLHZPY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13-4-5-16(12-14(13)2)20-11-10-17-6-8-18(9-7-17)15(3)19/h4-5,12-14H,6-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone?
1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone has a molecular weight of 278.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164736880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).