2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile

C17H24ClN3O2 — CID 112540006

IUPAC2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2ccc(OC)c(OC)c2Cl)CC1
InChIInChI=1S/C17H24ClN3O2/c1-4-7-20-8-10-21(11-9-20)14(12-19)13-5-6-15(22-2)17(23-3)16(13)18/h5-6,14H,4,7-11H2,1-3H3
InChIKeyXPPYYSQDYSIIBE-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.95
Rot. Bonds6

About 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile

2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile (PubChem CID 112540006) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
PubChem CID112540006
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2ccc(OC)c(OC)c2Cl)CC1
InChIInChI=1S/C17H24ClN3O2/c1-4-7-20-8-10-21(11-9-20)14(12-19)13-5-6-15(22-2)17(23-3)16(13)18/h5-6,14H,4,7-11H2,1-3H3
InChIKeyXPPYYSQDYSIIBE-UHFFFAOYSA-N
XLogP2.95
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile (CID 112540006) is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile is CCCN1CCN(C(C#N)c2ccc(OC)c(OC)c2Cl)CC1.
What is the InChIKey of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile?
The InChIKey is XPPYYSQDYSIIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-4-7-20-8-10-21(11-9-20)14(12-19)13-5-6-15(22-2)17(23-3)16(13)18/h5-6,14H,4,7-11H2,1-3H3.
What are the key properties of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile?
2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile has a molecular weight of 337.85 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).