2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone

C22H32N2O — CID 151243314

IUPAC2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2cccc(C3=CCC(C)(C)CC3)c2)C[C@H](C)N1
InChIInChI=1S/C22H32N2O/c1-16-14-24(15-17(2)23-16)21(25)13-18-6-5-7-20(12-18)19-8-10-22(3,4)11-9-19/h5-8,12,16-17,23H,9-11,13-15H2,1-4H3/t16-,17+
InChIKeyNQTSBCPHSGDYOJ-CALCHBBNSA-N
MW340.51 g/mol
LogP4.03
Rot. Bonds3

About 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone

2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 151243314) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID151243314
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2cccc(C3=CCC(C)(C)CC3)c2)C[C@H](C)N1
InChIInChI=1S/C22H32N2O/c1-16-14-24(15-17(2)23-16)21(25)13-18-6-5-7-20(12-18)19-8-10-22(3,4)11-9-19/h5-8,12,16-17,23H,9-11,13-15H2,1-4H3/t16-,17+
InChIKeyNQTSBCPHSGDYOJ-CALCHBBNSA-N
XLogP4.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 157196546
1-(3,5-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 63861899
[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate
CID 175721058
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 124589903
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
2-(3-aminophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 28689676
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone (CID 151243314) is 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)Cc2cccc(C3=CCC(C)(C)CC3)c2)C[C@H](C)N1.
What is the InChIKey of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is NQTSBCPHSGDYOJ-CALCHBBNSA-N. The full InChI is InChI=1S/C22H32N2O/c1-16-14-24(15-17(2)23-16)21(25)13-18-6-5-7-20(12-18)19-8-10-22(3,4)11-9-19/h5-8,12,16-17,23H,9-11,13-15H2,1-4H3/t16-,17+.
What are the key properties of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 340.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 151243314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).