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

C21H21N3O4 — CID 110365981

IUPAC3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-27-18-5-7-19(8-6-18)28-15-20(25)23-9-11-24(12-10-23)21(26)17-4-2-3-16(13-17)14-22/h2-8,13H,9-12,15H2,1H3
InChIKeyAZORSVOKLODIDD-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.93
Rot. Bonds5

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

3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 110365981) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
PubChem CID110365981
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-27-18-5-7-19(8-6-18)28-15-20(25)23-9-11-24(12-10-23)21(26)17-4-2-3-16(13-17)14-22/h2-8,13H,9-12,15H2,1H3
InChIKeyAZORSVOKLODIDD-UHFFFAOYSA-N
XLogP1.93
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050617
2-(4-bromophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 38046701
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
CID 71809004
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile (CID 110365981) is 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile is COc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is AZORSVOKLODIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-18-5-7-19(8-6-18)28-15-20(25)23-9-11-24(12-10-23)21(26)17-4-2-3-16(13-17)14-22/h2-8,13H,9-12,15H2,1H3.
What are the key properties of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 379.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110365981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).