4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile

C22H24N4O3 — CID 55831296

IUPAC4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESCc1c(N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O3/c1-16-19(13-17(15-23)14-20(16)26(28)29)24-9-11-25(12-10-24)21(27)22(2,3)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3
InChIKeyVQUBBBMGCNZLPL-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.40
Rot. Bonds4

About 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile

4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 55831296) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID55831296
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESCc1c(N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O3/c1-16-19(13-17(15-23)14-20(16)26(28)29)24-9-11-25(12-10-24)21(27)22(2,3)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3
InChIKeyVQUBBBMGCNZLPL-UHFFFAOYSA-N
XLogP3.40
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
CID 47044504
2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 112766333
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554166
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 55564286
2-methyl-2-phenyl-1-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 133433624

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile (CID 55831296) is 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile is Cc1c(N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is VQUBBBMGCNZLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16-19(13-17(15-23)14-20(16)26(28)29)24-9-11-25(12-10-24)21(27)22(2,3)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile?
4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 392.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 55831296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).