2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile

C15H19Cl2N3 — CID 112539707

IUPAC2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCC1CN(C)CCN1C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2N3/c1-3-12-10-19(2)6-7-20(12)15(9-18)11-4-5-13(16)14(17)8-11/h4-5,8,12,15H,3,6-7,10H2,1-2H3
InChIKeyDNDQCKGRSSEPOR-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.58
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile

2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112539707) has the molecular formula C15H19Cl2N3 and a molecular weight of 312.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
PubChem CID112539707
Molecular FormulaC15H19Cl2N3
Molecular Weight312.24 g/mol
Exact Mass311.10
IUPAC Name2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCC1CN(C)CCN1C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2N3/c1-3-12-10-19(2)6-7-20(12)15(9-18)11-4-5-13(16)14(17)8-11/h4-5,8,12,15H,3,6-7,10H2,1-2H3
InChIKeyDNDQCKGRSSEPOR-UHFFFAOYSA-N
XLogP3.58
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540218
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539610
2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
CID 112540269
2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540199
2-(3-chloro-4-propan-2-yloxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 83979881
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
[1-[1-(2,5-dichlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80504678
2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112540314
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540393
[1-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80505448

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile (CID 112539707) is 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile is CCC1CN(C)CCN1C(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is DNDQCKGRSSEPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3/c1-3-12-10-19(2)6-7-20(12)15(9-18)11-4-5-13(16)14(17)8-11/h4-5,8,12,15H,3,6-7,10H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 312.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112539707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).