4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile

C20H21N3O3 — CID 113081043

IUPAC4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C20H21N3O3/c1-25-18-8-5-16(13-19(18)26-2)20(24)23-11-9-22(10-12-23)17-6-3-15(14-21)4-7-17/h3-8,13H,9-12H2,1-2H3
InChIKeyPDKMVRNKCXLTLC-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.54
Rot. Bonds4

About 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile

4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 113081043) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
PubChem CID113081043
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C20H21N3O3/c1-25-18-8-5-16(13-19(18)26-2)20(24)23-11-9-22(10-12-23)17-6-3-15(14-21)4-7-17/h3-8,13H,9-12H2,1-2H3
InChIKeyPDKMVRNKCXLTLC-UHFFFAOYSA-N
XLogP2.54
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 55715861
5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 55716174
2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
CID 139774630
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716252
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 33003765

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile (CID 113081043) is 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile is COc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is PDKMVRNKCXLTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-18-8-5-16(13-19(18)26-2)20(24)23-11-9-22(10-12-23)17-6-3-15(14-21)4-7-17/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile?
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 113081043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).