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

C20H19N3O3 — CID 38046638

IUPAC4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H19N3O3/c1-26-18-4-2-3-17(13-18)20(25)23-11-9-22(10-12-23)19(24)16-7-5-15(14-21)6-8-16/h2-8,13H,9-12H2,1H3
InChIKeyJFNWMCUUGCLDQJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.17
Rot. Bonds3

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

4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 38046638) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
PubChem CID38046638
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H19N3O3/c1-26-18-4-2-3-17(13-18)20(25)23-11-9-22(10-12-23)19(24)16-7-5-15(14-21)6-8-16/h2-8,13H,9-12H2,1H3
InChIKeyJFNWMCUUGCLDQJ-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

[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
CID 70735758
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083237
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile (CID 38046638) is 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is JFNWMCUUGCLDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-18-4-2-3-17(13-18)20(25)23-11-9-22(10-12-23)19(24)16-7-5-15(14-21)6-8-16/h2-8,13H,9-12H2,1H3.
What are the key properties of 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile?
4-[4-(3-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 4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 38046638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).