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

C17H30N4O2 — CID 122444310

IUPAC4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide
SMILESCC1=C(CN(C)C(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H30N4O2/c1-13-6-5-7-17(2,3)14(13)12-19(4)16(23)21-10-8-20(9-11-21)15(18)22/h5-12H2,1-4H3,(H2,18,22)
InChIKeyXSXLPAPRMBACIZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.26
Rot. Bonds2

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

4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide (PubChem CID 122444310) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide
PubChem CID122444310
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide
SMILESCC1=C(CN(C)C(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H30N4O2/c1-13-6-5-7-17(2,3)14(13)12-19(4)16(23)21-10-8-20(9-11-21)15(18)22/h5-12H2,1-4H3,(H2,18,22)
InChIKeyXSXLPAPRMBACIZ-UHFFFAOYSA-N
XLogP2.26
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide?
The IUPAC name of 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide (CID 122444310) is 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide?
The canonical SMILES for 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide is CC1=C(CN(C)C(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1.
What is the InChIKey of 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide?
The InChIKey is XSXLPAPRMBACIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13-6-5-7-17(2,3)14(13)12-19(4)16(23)21-10-8-20(9-11-21)15(18)22/h5-12H2,1-4H3,(H2,18,22).
What are the key properties of 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide?
4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide has a molecular weight of 322.45 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide is sourced from PubChem (CID 122444310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).