2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

C15H19Cl2N3O — CID 112540418

IUPAC2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1c(Cl)cc(C(C#N)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H19Cl2N3O/c1-3-21-15-12(16)8-11(9-13(15)17)14(10-18)20-6-4-19(2)5-7-20/h8-9,14H,3-7H2,1-2H3
InChIKeyUOGZKOVSOWLCNQ-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.20
Rot. Bonds4

About 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112540418) has the molecular formula C15H19Cl2N3O and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID112540418
Molecular FormulaC15H19Cl2N3O
Molecular Weight328.24 g/mol
Exact Mass327.09
IUPAC Name2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1c(Cl)cc(C(C#N)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H19Cl2N3O/c1-3-21-15-12(16)8-11(9-13(15)17)14(10-18)20-6-4-19(2)5-7-20/h8-9,14H,3-7H2,1-2H3
InChIKeyUOGZKOVSOWLCNQ-UHFFFAOYSA-N
XLogP3.20
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 112540418) is 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is CCOc1c(Cl)cc(C(C#N)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is UOGZKOVSOWLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O/c1-3-21-15-12(16)8-11(9-13(15)17)14(10-18)20-6-4-19(2)5-7-20/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 328.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).