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

C23H27N3O2 — CID 110349824

IUPAC2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
SMILESCOc1ccc(CCC(=O)N2CCN(C(C#N)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-18-3-8-20(9-4-18)22(17-24)25-13-15-26(16-14-25)23(27)12-7-19-5-10-21(28-2)11-6-19/h3-6,8-11,22H,7,12-16H2,1-2H3
InChIKeyAYKRXMYJRGEEPD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.35
Rot. Bonds6

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

2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile (PubChem CID 110349824) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
PubChem CID110349824
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
SMILESCOc1ccc(CCC(=O)N2CCN(C(C#N)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-18-3-8-20(9-4-18)22(17-24)25-13-15-26(16-14-25)23(27)12-7-19-5-10-21(28-2)11-6-19/h3-6,8-11,22H,7,12-16H2,1-2H3
InChIKeyAYKRXMYJRGEEPD-UHFFFAOYSA-N
XLogP3.35
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile
CID 110350144
2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
CID 110349765
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-(4-ethylphenyl)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350372
2-(4-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
CID 110350349
2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350016
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile (CID 110349824) is 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile is COc1ccc(CCC(=O)N2CCN(C(C#N)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The InChIKey is AYKRXMYJRGEEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18-3-8-20(9-4-18)22(17-24)25-13-15-26(16-14-25)23(27)12-7-19-5-10-21(28-2)11-6-19/h3-6,8-11,22H,7,12-16H2,1-2H3.
What are the key properties of 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 110349824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).