N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide

C23H40N6O — CID 29086012

IUPACN-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide
SMILESCC1=C(CCN2CCN(CCn3cc(C(=O)NC(C)C)nn3)CC2)C(C)(C)CCC1
InChIInChI=1S/C23H40N6O/c1-18(2)24-22(30)21-17-29(26-25-21)16-15-28-13-11-27(12-14-28)10-8-20-19(3)7-6-9-23(20,4)5/h17-18H,6-16H2,1-5H3,(H,24,30)
InChIKeyWLKQUZXAJSNIEG-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.95
Rot. Bonds8

About N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide

N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide (PubChem CID 29086012) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide
PubChem CID29086012
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC NameN-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide
SMILESCC1=C(CCN2CCN(CCn3cc(C(=O)NC(C)C)nn3)CC2)C(C)(C)CCC1
InChIInChI=1S/C23H40N6O/c1-18(2)24-22(30)21-17-29(26-25-21)16-15-28-13-11-27(12-14-28)10-8-20-19(3)7-6-9-23(20,4)5/h17-18H,6-16H2,1-5H3,(H,24,30)
InChIKeyWLKQUZXAJSNIEG-UHFFFAOYSA-N
XLogP2.95
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide (CID 29086012) is N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide is CC1=C(CCN2CCN(CCn3cc(C(=O)NC(C)C)nn3)CC2)C(C)(C)CCC1.
What is the InChIKey of N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide?
The InChIKey is WLKQUZXAJSNIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-18(2)24-22(30)21-17-29(26-25-21)16-15-28-13-11-27(12-14-28)10-8-20-19(3)7-6-9-23(20,4)5/h17-18H,6-16H2,1-5H3,(H,24,30).
What are the key properties of N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide?
N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[2-[4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazin-1-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 29086012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).