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

C19H19N3O — CID 17478919

IUPAC4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C19H19N3O/c1-15-3-2-4-18(13-15)21-9-11-22(12-10-21)19(23)17-7-5-16(14-20)6-8-17/h2-8,13H,9-12H2,1H3
InChIKeyGGSSXHKYCMJVIQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.83
Rot. Bonds2

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

4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 17478919) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
PubChem CID17478919
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C19H19N3O/c1-15-3-2-4-18(13-15)21-9-11-22(12-10-21)19(23)17-7-5-16(14-20)6-8-17/h2-8,13H,9-12H2,1H3
InChIKeyGGSSXHKYCMJVIQ-UHFFFAOYSA-N
XLogP2.83
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
(3,4-difluorophenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17465933
4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
CID 109216036
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
2-[4-(3-methylphenyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 167661972
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile (CID 17478919) is 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile is Cc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is GGSSXHKYCMJVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-15-3-2-4-18(13-15)21-9-11-22(12-10-21)19(23)17-7-5-16(14-20)6-8-17/h2-8,13H,9-12H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 17478919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).