4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid

C24H36N2O2 — CID 142622417

IUPAC4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCCCCC1=C(CN2CCN(c3ccc(C(=O)O)cc3)CC2)CC(C)(C)CC1
InChIInChI=1S/C24H36N2O2/c1-4-5-6-19-11-12-24(2,3)17-21(19)18-25-13-15-26(16-14-25)22-9-7-20(8-10-22)23(27)28/h7-10H,4-6,11-18H2,1-3H3,(H,27,28)
InChIKeyARXQQNXDPPAHCW-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.20
Rot. Bonds7

About 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid

4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid (PubChem CID 142622417) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid
PubChem CID142622417
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCCCCC1=C(CN2CCN(c3ccc(C(=O)O)cc3)CC2)CC(C)(C)CC1
InChIInChI=1S/C24H36N2O2/c1-4-5-6-19-11-12-24(2,3)17-21(19)18-25-13-15-26(16-14-25)22-9-7-20(8-10-22)23(27)28/h7-10H,4-6,11-18H2,1-3H3,(H,27,28)
InChIKeyARXQQNXDPPAHCW-UHFFFAOYSA-N
XLogP5.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 166520109
4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
CID 122561842
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
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
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-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
methyl 4-[4-[[4,4-dimethyl-2-(2-propan-2-ylthiophen-3-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 175751144
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-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid (CID 142622417) is 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid is CCCCC1=C(CN2CCN(c3ccc(C(=O)O)cc3)CC2)CC(C)(C)CC1.
What is the InChIKey of 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid?
The InChIKey is ARXQQNXDPPAHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-4-5-6-19-11-12-24(2,3)17-21(19)18-25-13-15-26(16-14-25)22-9-7-20(8-10-22)23(27)28/h7-10H,4-6,11-18H2,1-3H3,(H,27,28).
What are the key properties of 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid?
4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid has a molecular weight of 384.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-butyl-5,5-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 142622417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).