4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile

C22H29N3O — CID 18124087

IUPAC4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)=CC1C(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1(C)C
InChIInChI=1S/C22H29N3O/c1-16(2)13-19-20(22(19,3)4)21(26)25-11-9-24(10-12-25)15-18-7-5-17(14-23)6-8-18/h5-8,13,19-20H,9-12,15H2,1-4H3
InChIKeyQMHPWKHMXRTMPX-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.44
Rot. Bonds4

About 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 18124087) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID18124087
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)=CC1C(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1(C)C
InChIInChI=1S/C22H29N3O/c1-16(2)13-19-20(22(19,3)4)21(26)25-11-9-24(10-12-25)15-18-7-5-17(14-23)6-8-18/h5-8,13,19-20H,9-12,15H2,1-4H3
InChIKeyQMHPWKHMXRTMPX-UHFFFAOYSA-N
XLogP3.44
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 86778101
(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 26010739
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
4-[[4-[(1S,2S)-2-ethoxycyclopropanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95572237
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
4-[[4-(cyclohex-3-ene-1-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331633
4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279338
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
CID 95589691

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile (CID 18124087) is 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile is CC(C)=CC1C(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1(C)C.
What is the InChIKey of 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is QMHPWKHMXRTMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16(2)13-19-20(22(19,3)4)21(26)25-11-9-24(10-12-25)15-18-7-5-17(14-23)6-8-18/h5-8,13,19-20H,9-12,15H2,1-4H3.
What are the key properties of 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 351.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18124087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).