N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C17H27N5O — CID 51083394

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCn1cnnc1C1CCCN(C(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C17H27N5O/c1-21-13-19-20-16(21)15-8-5-11-22(12-15)17(23)18-10-9-14-6-3-2-4-7-14/h6,13,15H,2-5,7-12H2,1H3,(H,18,23)
InChIKeyTVWYRVJKYAGJMH-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.59
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 51083394) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID51083394
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCn1cnnc1C1CCCN(C(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C17H27N5O/c1-21-13-19-20-16(21)15-8-5-11-22(12-15)17(23)18-10-9-14-6-3-2-4-7-14/h6,13,15H,2-5,7-12H2,1H3,(H,18,23)
InChIKeyTVWYRVJKYAGJMH-UHFFFAOYSA-N
XLogP2.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 51083394) is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is Cn1cnnc1C1CCCN(C(=O)NCCC2=CCCCC2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is TVWYRVJKYAGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-21-13-19-20-16(21)15-8-5-11-22(12-15)17(23)18-10-9-14-6-3-2-4-7-14/h6,13,15H,2-5,7-12H2,1H3,(H,18,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 317.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 51083394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).