3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile

C21H21N3O3 — CID 48868562

IUPAC3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C21H21N3O3/c1-27-19-7-3-4-16(13-19)14-20(25)23-8-10-24(11-9-23)21(26)18-6-2-5-17(12-18)15-22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXLINBAFDEOZEAS-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.09
Rot. Bonds4

About 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile

3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 48868562) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
PubChem CID48868562
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C21H21N3O3/c1-27-19-7-3-4-16(13-19)14-20(25)23-8-10-24(11-9-23)21(26)18-6-2-5-17(12-18)15-22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXLINBAFDEOZEAS-UHFFFAOYSA-N
XLogP2.09
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110802458
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 60591755

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile (CID 48868562) is 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile is COc1cccc(CC(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1.
What is the InChIKey of 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is XLINBAFDEOZEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-19-7-3-4-16(13-19)14-20(25)23-8-10-24(11-9-23)21(26)18-6-2-5-17(12-18)15-22/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 48868562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).