3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile

C21H23N3O2 — CID 110399261

IUPAC3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(CN2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1C
InChIInChI=1S/C21H23N3O2/c1-16-12-18(6-7-20(16)26-2)15-23-8-10-24(11-9-23)21(25)19-5-3-4-17(13-19)14-22/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyMTEQTGRKXJUCJQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.83
Rot. Bonds4

About 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile

3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 110399261) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID110399261
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESCOc1ccc(CN2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1C
InChIInChI=1S/C21H23N3O2/c1-16-12-18(6-7-20(16)26-2)15-23-8-10-24(11-9-23)21(25)19-5-3-4-17(13-19)14-22/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyMTEQTGRKXJUCJQ-UHFFFAOYSA-N
XLogP2.83
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399259
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113109998
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
CID 97370042
3-cyano-N-[2-(4-methoxy-3-methylphenyl)ethyl]benzamide
CID 110787410
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile (CID 110399261) is 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile is COc1ccc(CN2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1C.
What is the InChIKey of 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is MTEQTGRKXJUCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16-12-18(6-7-20(16)26-2)15-23-8-10-24(11-9-23)21(25)19-5-3-4-17(13-19)14-22/h3-7,12-13H,8-11,15H2,1-2H3.
What are the key properties of 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110399261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).