3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile

C21H23N3O3 — CID 37350895

IUPAC3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-26-19-6-7-20(27-2)18(13-19)15-23-8-10-24(11-9-23)21(25)17-5-3-4-16(12-17)14-22/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyDHPZYYAGDFEFLG-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.53
Rot. Bonds5

About 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile

3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 37350895) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID37350895
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-26-19-6-7-20(27-2)18(13-19)15-23-8-10-24(11-9-23)21(25)17-5-3-4-16(12-17)14-22/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyDHPZYYAGDFEFLG-UHFFFAOYSA-N
XLogP2.53
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946117
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile (CID 37350895) is 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile is COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(C#N)c3)CC2)c1.
What is the InChIKey of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is DHPZYYAGDFEFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-19-6-7-20(27-2)18(13-19)15-23-8-10-24(11-9-23)21(25)17-5-3-4-16(12-17)14-22/h3-7,12-13H,8-11,15H2,1-2H3.
What are the key properties of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 37350895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).