4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide

C18H31N3O2 — CID 126551416

IUPAC4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N(C)CC2=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C18H31N3O2/c1-14-7-6-8-18(3,4)16(14)13-19(5)17(23)21-11-9-20(10-12-21)15(2)22/h6-13H2,1-5H3
InChIKeyJBZBIBHCSDJKSZ-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.73
Rot. Bonds2

About 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide

4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide (PubChem CID 126551416) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide
PubChem CID126551416
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N(C)CC2=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C18H31N3O2/c1-14-7-6-8-18(3,4)16(14)13-19(5)17(23)21-11-9-20(10-12-21)15(2)22/h6-13H2,1-5H3
InChIKeyJBZBIBHCSDJKSZ-UHFFFAOYSA-N
XLogP2.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide (CID 126551416) is 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)N(C)CC2=C(C)CCCC2(C)C)CC1.
What is the InChIKey of 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide?
The InChIKey is JBZBIBHCSDJKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14-7-6-8-18(3,4)16(14)13-19(5)17(23)21-11-9-20(10-12-21)15(2)22/h6-13H2,1-5H3.
What are the key properties of 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide?
4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 126551416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).