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

C18H27N3O3 — CID 112539830

IUPAC2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCCN1CCN(C(C#N)c2cc(OC)c(OC)c(OC)c2)C(C)C1
InChIInChI=1S/C18H27N3O3/c1-6-20-7-8-21(13(2)12-20)15(11-19)14-9-16(22-3)18(24-5)17(10-14)23-4/h9-10,13,15H,6-8,12H2,1-5H3
InChIKeyMYXAZCFMYNHMJB-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.30
Rot. Bonds6

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

2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 112539830) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
PubChem CID112539830
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCCN1CCN(C(C#N)c2cc(OC)c(OC)c(OC)c2)C(C)C1
InChIInChI=1S/C18H27N3O3/c1-6-20-7-8-21(13(2)12-20)15(11-19)14-9-16(22-3)18(24-5)17(10-14)23-4/h9-10,13,15H,6-8,12H2,1-5H3
InChIKeyMYXAZCFMYNHMJB-UHFFFAOYSA-N
XLogP2.30
TPSA57.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethyl-2-methylpiperazin-1-yl)-2-pyridin-4-ylacetonitrile
CID 112540480
2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112539251
2-(3-chloro-4-propoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112540314
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
CID 112540127
2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112539989
2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 75385989
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031
2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 43115147
2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
CID 112540269
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(3-chloro-4-ethoxyphenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)ethanamine
CID 83979851

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile (CID 112539830) is 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile is CCN1CCN(C(C#N)c2cc(OC)c(OC)c(OC)c2)C(C)C1.
What is the InChIKey of 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is MYXAZCFMYNHMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-6-20-7-8-21(13(2)12-20)15(11-19)14-9-16(22-3)18(24-5)17(10-14)23-4/h9-10,13,15H,6-8,12H2,1-5H3.
What are the key properties of 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 333.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 112539830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).