5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile

C21H23ClN4O2 — CID 56772590

IUPAC5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C21H23ClN4O2/c1-21(2,28-18-6-3-16(22)4-7-18)20(27)26-11-9-25(10-12-26)19-8-5-17(24)13-15(19)14-23/h3-8,13H,9-12,24H2,1-2H3
InChIKeyNEONAMQDGPUGOM-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.30
Rot. Bonds4

About 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile

5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile (PubChem CID 56772590) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile
PubChem CID56772590
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C21H23ClN4O2/c1-21(2,28-18-6-3-16(22)4-7-18)20(27)26-11-9-25(10-12-26)19-8-5-17(24)13-15(19)14-23/h3-8,13H,9-12,24H2,1-2H3
InChIKeyNEONAMQDGPUGOM-UHFFFAOYSA-N
XLogP3.30
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720426
2-(4-chlorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 7551162
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108755262
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-4-carboxamide
CID 754662
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346370
2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide
CID 165164047
5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772543
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 121090175
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidine-3-carboxamide
CID 56813709
2-(4-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 25474118

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile (CID 56772590) is 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1.
What is the InChIKey of 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile?
The InChIKey is NEONAMQDGPUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-21(2,28-18-6-3-16(22)4-7-18)20(27)26-11-9-25(10-12-26)19-8-5-17(24)13-15(19)14-23/h3-8,13H,9-12,24H2,1-2H3.
What are the key properties of 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile?
5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile has a molecular weight of 398.89 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 56772590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).