2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile

C22H24ClN3O2 — CID 110350144

IUPAC2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(CCC(=O)N2CCN(C(C#N)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-28-20-8-5-17(6-9-20)7-10-22(27)26-13-11-25(12-14-26)21(16-24)18-3-2-4-19(23)15-18/h2-6,8-9,15,21H,7,10-14H2,1H3
InChIKeyYNRIFZZGBPTVTJ-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.69
Rot. Bonds6

About 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile

2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile (PubChem CID 110350144) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile
PubChem CID110350144
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile
SMILESCOc1ccc(CCC(=O)N2CCN(C(C#N)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-28-20-8-5-17(6-9-20)7-10-22(27)26-13-11-25(12-14-26)21(16-24)18-3-2-4-19(23)15-18/h2-6,8-9,15,21H,7,10-14H2,1H3
InChIKeyYNRIFZZGBPTVTJ-UHFFFAOYSA-N
XLogP3.69
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349824
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
2-(3-chlorophenyl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350109
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
2-(3-chlorophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110350143
2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862988
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
3-(4-methoxyphenyl)-1-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]propan-1-one
CID 60591801
2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
CID 110350349
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile (CID 110350144) is 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile is COc1ccc(CCC(=O)N2CCN(C(C#N)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile?
The InChIKey is YNRIFZZGBPTVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-28-20-8-5-17(6-9-20)7-10-22(27)26-13-11-25(12-14-26)21(16-24)18-3-2-4-19(23)15-18/h2-6,8-9,15,21H,7,10-14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile?
2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile has a molecular weight of 397.91 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110350144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).