4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

C25H33ClN2O2 — CID 166520109

IUPAC4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)CC2)=C(C23CC(Cl)(C2)C3)C1
InChIInChI=1S/C25H33ClN2O2/c1-23(2)8-7-19(21(13-23)24-15-25(26,16-24)17-24)14-27-9-11-28(12-10-27)20-5-3-18(4-6-20)22(29)30/h3-6H,7-17H2,1-2H3,(H,29,30)
InChIKeySBPXXZNKSCVUOK-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.18
Rot. Bonds5

About 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 166520109) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
PubChem CID166520109
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)CC2)=C(C23CC(Cl)(C2)C3)C1
InChIInChI=1S/C25H33ClN2O2/c1-23(2)8-7-19(21(13-23)24-15-25(26,16-24)17-24)14-27-9-11-28(12-10-27)20-5-3-18(4-6-20)22(29)30/h3-6H,7-17H2,1-2H3,(H,29,30)
InChIKeySBPXXZNKSCVUOK-UHFFFAOYSA-N
XLogP5.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid
CID 142622417
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 160831201
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4,4-dimethylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 167712029
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 161206710
4-[4-[[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 168776385
methyl 4-[4-[[4,4-dimethyl-2-(5-propan-2-ylthiophen-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 175751161
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 175751144

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (CID 166520109) is 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)CC2)=C(C23CC(Cl)(C2)C3)C1.
What is the InChIKey of 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is SBPXXZNKSCVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-23(2)8-7-19(21(13-23)24-15-25(26,16-24)17-24)14-27-9-11-28(12-10-27)20-5-3-18(4-6-20)22(29)30/h3-6H,7-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 429.00 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 166520109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).