2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile

C15H27N3O — CID 63337260

IUPAC2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile
SMILESCC(CC(=O)N1CCN(CC#N)CC1)CC(C)(C)C
InChIInChI=1S/C15H27N3O/c1-13(12-15(2,3)4)11-14(19)18-9-7-17(6-5-16)8-10-18/h13H,6-12H2,1-4H3
InChIKeyHTYTYGAUCCOUSM-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.12
Rot. Bonds4

About 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile

2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile (PubChem CID 63337260) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile
PubChem CID63337260
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile
SMILESCC(CC(=O)N1CCN(CC#N)CC1)CC(C)(C)C
InChIInChI=1S/C15H27N3O/c1-13(12-15(2,3)4)11-14(19)18-9-7-17(6-5-16)8-10-18/h13H,6-12H2,1-4H3
InChIKeyHTYTYGAUCCOUSM-UHFFFAOYSA-N
XLogP2.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 63595847
propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
CID 63336764
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
CID 63336804
4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid
CID 63125277
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]acetonitrile
CID 87226189
1-(3,3-dimethylpiperazin-1-yl)-3,5,5-trimethylhexan-1-one
CID 79507159
3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one
CID 66203790
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
CID 115313983
4-amino-1-(4-ethylpiperazin-1-yl)-3-methylbutan-1-one
CID 81071277

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile (CID 63337260) is 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile is CC(CC(=O)N1CCN(CC#N)CC1)CC(C)(C)C.
What is the InChIKey of 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile?
The InChIKey is HTYTYGAUCCOUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-13(12-15(2,3)4)11-14(19)18-9-7-17(6-5-16)8-10-18/h13H,6-12H2,1-4H3.
What are the key properties of 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile?
2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile has a molecular weight of 265.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63337260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).