2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile

C15H25N3O — CID 155793920

IUPAC2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
SMILESCC(C)=CC(=O)N1CCN(C(C)(C)C)CC1CC#N
InChIInChI=1S/C15H25N3O/c1-12(2)10-14(19)18-9-8-17(15(3,4)5)11-13(18)6-7-16/h10,13H,6,8-9,11H2,1-5H3
InChIKeyCRBLOQYWQRAVNY-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.18
Rot. Bonds2

About 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 155793920) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID155793920
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
SMILESCC(C)=CC(=O)N1CCN(C(C)(C)C)CC1CC#N
InChIInChI=1S/C15H25N3O/c1-12(2)10-14(19)18-9-8-17(15(3,4)5)11-13(18)6-7-16/h10,13H,6,8-9,11H2,1-5H3
InChIKeyCRBLOQYWQRAVNY-UHFFFAOYSA-N
XLogP2.18
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1,4-ditert-butylpiperazin-2-yl]acetonitrile
CID 146652081
2-(1-acetyl-4-methylpiperazin-2-yl)acetonitrile
CID 167064980
1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one
CID 155794372
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile
CID 167122793
2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile
CID 155794380
2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 167292044
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
methyl 4-tert-butyl-2-(hydroxymethyl)piperazine-1-carboxylate
CID 58311600
2-[1-(2-aminoacetyl)-4-methylpiperazin-2-yl]acetonitrile
CID 164904599
2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
CID 162736705
tert-butyl 4-tert-butyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carboxylate
CID 53419941
1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-3-methylbut-2-en-1-one
CID 131010262

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile (CID 155793920) is 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile is CC(C)=CC(=O)N1CCN(C(C)(C)C)CC1CC#N.
What is the InChIKey of 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is CRBLOQYWQRAVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-12(2)10-14(19)18-9-8-17(15(3,4)5)11-13(18)6-7-16/h10,13H,6,8-9,11H2,1-5H3.
What are the key properties of 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile?
2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 263.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155793920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).