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

C16H21Cl2N3O — CID 112540393

IUPAC2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCC1CN(C(C#N)c2cc(Cl)c(OC)c(Cl)c2)CCN1C
InChIInChI=1S/C16H21Cl2N3O/c1-4-12-10-21(6-5-20(12)2)15(9-19)11-7-13(17)16(22-3)14(18)8-11/h7-8,12,15H,4-6,10H2,1-3H3
InChIKeyPQTNISFDTXMNED-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.59
Rot. Bonds4

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

2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112540393) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
PubChem CID112540393
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCC1CN(C(C#N)c2cc(Cl)c(OC)c(Cl)c2)CCN1C
InChIInChI=1S/C16H21Cl2N3O/c1-4-12-10-21(6-5-20(12)2)15(9-19)11-7-13(17)16(22-3)14(18)8-11/h7-8,12,15H,4-6,10H2,1-3H3
InChIKeyPQTNISFDTXMNED-UHFFFAOYSA-N
XLogP3.59
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.59
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-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile (CID 112540393) is 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile is CCC1CN(C(C#N)c2cc(Cl)c(OC)c(Cl)c2)CCN1C.
What is the InChIKey of 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is PQTNISFDTXMNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-4-12-10-21(6-5-20(12)2)15(9-19)11-7-13(17)16(22-3)14(18)8-11/h7-8,12,15H,4-6,10H2,1-3H3.
What are the key properties of 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile?
2-(3,5-dichloro-4-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 342.27 g/mol, XLogP of 3.59, 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-methoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).