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

C20H19N3O3 — CID 110818196

IUPAC3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C20H19N3O3/c1-26-18-8-3-2-7-17(18)20(25)23-11-9-22(10-12-23)19(24)16-6-4-5-15(13-16)14-21/h2-8,13H,9-12H2,1H3
InChIKeyJDXJXWSJBJTFHX-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.17
Rot. Bonds3

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

3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 110818196) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
PubChem CID110818196
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C20H19N3O3/c1-26-18-8-3-2-7-17(18)20(25)23-11-9-22(10-12-23)19(24)16-6-4-5-15(13-16)14-21/h2-8,13H,9-12H2,1H3
InChIKeyJDXJXWSJBJTFHX-UHFFFAOYSA-N
XLogP2.17
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1148027
1-(3-cyanobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38646862
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
(3-methoxyphenyl)-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 46546142
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
2-[4-(3-cyanobenzoyl)piperazin-1-yl]benzamide
CID 57002427

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile (CID 110818196) is 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile is COc1ccccc1C(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is JDXJXWSJBJTFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-18-8-3-2-7-17(18)20(25)23-11-9-22(10-12-23)19(24)16-6-4-5-15(13-16)14-21/h2-8,13H,9-12H2,1H3.
What are the key properties of 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110818196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).