2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile

C20H21N3O — CID 94805588

IUPAC2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3CC#N)CC2)c1
InChIInChI=1S/C20H21N3O/c1-16-5-4-7-18(15-16)22-11-13-23(14-12-22)20(24)19-8-3-2-6-17(19)9-10-21/h2-8,15H,9,11-14H2,1H3
InChIKeyODKRQWIHTLUUQX-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.02
Rot. Bonds3

About 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile

2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile (PubChem CID 94805588) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile
PubChem CID94805588
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile
SMILESCc1cccc(N2CCN(C(=O)c3ccccc3CC#N)CC2)c1
InChIInChI=1S/C20H21N3O/c1-16-5-4-7-18(15-16)22-11-13-23(14-12-22)20(24)19-8-3-2-6-17(19)9-10-21/h2-8,15H,9,11-14H2,1H3
InChIKeyODKRQWIHTLUUQX-UHFFFAOYSA-N
XLogP3.02
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110766171
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
[2-(aminomethyl)phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 110452050
[4-(3-methylphenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 27040790
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
(1-methylindol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27041838
(3-ethyl-2-pyridinyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 136519004
(5-bromo-2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27164936
N-(2-ethylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950439

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile (CID 94805588) is 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile is Cc1cccc(N2CCN(C(=O)c3ccccc3CC#N)CC2)c1.
What is the InChIKey of 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile?
The InChIKey is ODKRQWIHTLUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-16-5-4-7-18(15-16)22-11-13-23(14-12-22)20(24)19-8-3-2-6-17(19)9-10-21/h2-8,15H,9,11-14H2,1H3.
What are the key properties of 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile?
2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 94805588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).