3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane

C20H27ClN2 — CID 170784611

IUPAC3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC1(C)CCC(CN2CC3CC(C2)N3)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H27ClN2/c1-20(2)8-7-15(11-23-12-17-9-18(13-23)22-17)19(10-20)14-3-5-16(21)6-4-14/h3-6,17-18,22H,7-13H2,1-2H3
InChIKeyXTFXGDADFZPAIW-UHFFFAOYSA-N
MW330.90 g/mol
LogP4.35
Rot. Bonds3

About 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane

3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 170784611) has the molecular formula C20H27ClN2 and a molecular weight of 330.90 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID170784611
Molecular FormulaC20H27ClN2
Molecular Weight330.90 g/mol
Exact Mass330.19
IUPAC Name3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC1(C)CCC(CN2CC3CC(C2)N3)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H27ClN2/c1-20(2)8-7-15(11-23-12-17-9-18(13-23)22-17)19(10-20)14-3-5-16(21)6-4-14/h3-6,17-18,22H,7-13H2,1-2H3
InChIKeyXTFXGDADFZPAIW-UHFFFAOYSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;hydron;chloride
CID 130277568
(2S)-1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2-methylpiperazine
CID 124565284
4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 146404152
3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784216
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate
CID 166818013
1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 89498342
3-[6-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784177
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
CID 170329367
3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784218
methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67227206
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
5-[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170784030

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 170784611) is 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane is CC1(C)CCC(CN2CC3CC(C2)N3)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XTFXGDADFZPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2/c1-20(2)8-7-15(11-23-12-17-9-18(13-23)22-17)19(10-20)14-3-5-16(21)6-4-14/h3-6,17-18,22H,7-13H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 330.90 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 170784611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).