1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

C17H28N4 — CID 91662171

IUPAC1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCC1=CCCC(C)C1CN1CCC(c2nncn2C)CC1
InChIInChI=1S/C17H28N4/c1-13-5-4-6-14(2)16(13)11-21-9-7-15(8-10-21)17-19-18-12-20(17)3/h5,12,14-16H,4,6-11H2,1-3H3
InChIKeyXSPSGNDQEZXMNZ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.99
Rot. Bonds3

About 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 91662171) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID91662171
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCC1=CCCC(C)C1CN1CCC(c2nncn2C)CC1
InChIInChI=1S/C17H28N4/c1-13-5-4-6-14(2)16(13)11-21-9-7-15(8-10-21)17-19-18-12-20(17)3/h5,12,14-16H,4,6-11H2,1-3H3
InChIKeyXSPSGNDQEZXMNZ-UHFFFAOYSA-N
XLogP2.99
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 91662171) is 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is CC1=CCCC(C)C1CN1CCC(c2nncn2C)CC1.
What is the InChIKey of 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is XSPSGNDQEZXMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-13-5-4-6-14(2)16(13)11-21-9-7-15(8-10-21)17-19-18-12-20(17)3/h5,12,14-16H,4,6-11H2,1-3H3.
What are the key properties of 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 288.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 91662171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).