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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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).