4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile

C17H29N3O — CID 64680549

IUPAC4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N2CCN(C)C(=O)C2)C1
InChIInChI=1S/C17H29N3O/c1-5-17(2,3)14-7-6-13(11-18)15(10-14)20-9-8-19(4)16(21)12-20/h13-15H,5-10,12H2,1-4H3
InChIKeyDQQDPZZWIFRCEX-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.51
Rot. Bonds3

About 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 64680549) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile
PubChem CID64680549
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N2CCN(C)C(=O)C2)C1
InChIInChI=1S/C17H29N3O/c1-5-17(2,3)14-7-6-13(11-18)15(10-14)20-9-8-19(4)16(21)12-20/h13-15H,5-10,12H2,1-4H3
InChIKeyDQQDPZZWIFRCEX-UHFFFAOYSA-N
XLogP2.51
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile (CID 64680549) is 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(N2CCN(C)C(=O)C2)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is DQQDPZZWIFRCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-17(2,3)14-7-6-13(11-18)15(10-14)20-9-8-19(4)16(21)12-20/h13-15H,5-10,12H2,1-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 291.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).