2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile

C20H31N3O2 — CID 112540269

IUPAC2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
SMILESCCC1CN(C)CCN1C(C#N)c1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C20H31N3O2/c1-6-17-13-22(4)9-10-23(17)18(12-21)16-7-8-19(20(11-16)24-5)25-14-15(2)3/h7-8,11,15,17-18H,6,9-10,13-14H2,1-5H3
InChIKeySFYDEQHXSWNQDS-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.32
Rot. Bonds7

About 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile

2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile (PubChem CID 112540269) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
PubChem CID112540269
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
SMILESCCC1CN(C)CCN1C(C#N)c1ccc(OCC(C)C)c(OC)c1
InChIInChI=1S/C20H31N3O2/c1-6-17-13-22(4)9-10-23(17)18(12-21)16-7-8-19(20(11-16)24-5)25-14-15(2)3/h7-8,11,15,17-18H,6,9-10,13-14H2,1-5H3
InChIKeySFYDEQHXSWNQDS-UHFFFAOYSA-N
XLogP3.32
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile with MolForge

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Related Compounds

2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539610
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540218
2-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 83979728
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
1-[3-methoxy-4-(2-methylpropoxy)phenyl]propan-1-ol
CID 83952575
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112539989

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile?
The IUPAC name of 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile (CID 112540269) is 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile?
The canonical SMILES for 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile is CCC1CN(C)CCN1C(C#N)c1ccc(OCC(C)C)c(OC)c1.
What is the InChIKey of 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile?
The InChIKey is SFYDEQHXSWNQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-6-17-13-22(4)9-10-23(17)18(12-21)16-7-8-19(20(11-16)24-5)25-14-15(2)3/h7-8,11,15,17-18H,6,9-10,13-14H2,1-5H3.
What are the key properties of 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile?
2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile has a molecular weight of 345.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile is sourced from PubChem (CID 112540269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).