(2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine

C20H29ClN2 — CID 124565284

IUPAC(2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1
InChIInChI=1S/C20H29ClN2/c1-15-13-22-10-11-23(15)14-17-8-9-20(2,3)12-19(17)16-4-6-18(21)7-5-16/h4-7,15,22H,8-14H2,1-3H3/t15-/m0/s1
InChIKeyNKEGERWMOLSNJF-HNNXBMFYSA-N
MW332.92 g/mol
LogP4.60
Rot. Bonds3

About (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine

(2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine (PubChem CID 124565284) has the molecular formula C20H29ClN2 and a molecular weight of 332.92 g/mol. Its IUPAC name is (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine
PubChem CID124565284
Molecular FormulaC20H29ClN2
Molecular Weight332.92 g/mol
Exact Mass332.20
IUPAC Name(2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1
InChIInChI=1S/C20H29ClN2/c1-15-13-22-10-11-23(15)14-17-8-9-20(2,3)12-19(17)16-4-6-18(21)7-5-16/h4-7,15,22H,8-14H2,1-3H3/t15-/m0/s1
InChIKeyNKEGERWMOLSNJF-HNNXBMFYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine (CID 124565284) is (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine is C[C@H]1CNCCN1CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1.
What is the InChIKey of (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine?
The InChIKey is NKEGERWMOLSNJF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29ClN2/c1-15-13-22-10-11-23(15)14-17-8-9-20(2,3)12-19(17)16-4-6-18(21)7-5-16/h4-7,15,22H,8-14H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine?
(2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine has a molecular weight of 332.92 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine is sourced from PubChem (CID 124565284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).