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

C20H21N3O — CID 2470279

IUPAC3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3cccc(C#N)c3)C[C@@H]2C)c1
InChIInChI=1S/C20H21N3O/c1-15-5-3-8-19(11-15)23-10-9-22(14-16(23)2)20(24)18-7-4-6-17(12-18)13-21/h3-8,11-12,16H,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyJKLWWOUQKBHMCZ-INIZCTEOSA-N
MW319.41 g/mol
LogP3.22
Rot. Bonds2

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

3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 2470279) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
PubChem CID2470279
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3cccc(C#N)c3)C[C@@H]2C)c1
InChIInChI=1S/C20H21N3O/c1-15-5-3-8-19(11-15)23-10-9-22(14-16(23)2)20(24)18-7-4-6-17(12-18)13-21/h3-8,11-12,16H,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyJKLWWOUQKBHMCZ-INIZCTEOSA-N
XLogP3.22
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
(1R,2R,6R,7R)-4-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129424521
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792
methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide
CID 143663410
3-[(3R)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 94822438
2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine
CID 89260326
N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 50943508
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile (CID 2470279) is 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile is Cc1cccc(N2CCN(C(=O)c3cccc(C#N)c3)C[C@@H]2C)c1.
What is the InChIKey of 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is JKLWWOUQKBHMCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-5-3-8-19(11-15)23-10-9-22(14-16(23)2)20(24)18-7-4-6-17(12-18)13-21/h3-8,11-12,16H,9-10,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 2470279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).