4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide

C18H24N4O2 — CID 22594039

IUPAC4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
SMILESCC(C)(CC(=O)N1CCN(Cc2ccccc2C#N)CC1)C(N)=O
InChIInChI=1S/C18H24N4O2/c1-18(2,17(20)24)11-16(23)22-9-7-21(8-10-22)13-15-6-4-3-5-14(15)12-19/h3-6H,7-11,13H2,1-2H3,(H2,20,24)
InChIKeyVMILJZVYVGJRJO-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.10
Rot. Bonds5

About 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide

4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide (PubChem CID 22594039) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
PubChem CID22594039
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
SMILESCC(C)(CC(=O)N1CCN(Cc2ccccc2C#N)CC1)C(N)=O
InChIInChI=1S/C18H24N4O2/c1-18(2,17(20)24)11-16(23)22-9-7-21(8-10-22)13-15-6-4-3-5-14(15)12-19/h3-6H,7-11,13H2,1-2H3,(H2,20,24)
InChIKeyVMILJZVYVGJRJO-UHFFFAOYSA-N
XLogP1.10
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 70729328
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 51172922
4-[(2-cyanophenyl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperazine-1-carboxamide
CID 123999459
2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 97207144
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137345347

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide (CID 22594039) is 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide is CC(C)(CC(=O)N1CCN(Cc2ccccc2C#N)CC1)C(N)=O.
What is the InChIKey of 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide?
The InChIKey is VMILJZVYVGJRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,17(20)24)11-16(23)22-9-7-21(8-10-22)13-15-6-4-3-5-14(15)12-19/h3-6H,7-11,13H2,1-2H3,(H2,20,24).
What are the key properties of 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide?
4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide has a molecular weight of 328.42 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide is sourced from PubChem (CID 22594039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).