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

C17H25N3O2 — CID 112539850

IUPAC2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile
SMILESCCN1CCN(C(C#N)c2cc(OC)ccc2OC)CC1C
InChIInChI=1S/C17H25N3O2/c1-5-19-8-9-20(12-13(19)2)16(11-18)15-10-14(21-3)6-7-17(15)22-4/h6-7,10,13,16H,5,8-9,12H2,1-4H3
InChIKeyWCXPMWFNKXJFLK-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.29
Rot. Bonds5

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

2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile (PubChem CID 112539850) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile
PubChem CID112539850
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile
SMILESCCN1CCN(C(C#N)c2cc(OC)ccc2OC)CC1C
InChIInChI=1S/C17H25N3O2/c1-5-19-8-9-20(12-13(19)2)16(11-18)15-10-14(21-3)6-7-17(15)22-4/h6-7,10,13,16H,5,8-9,12H2,1-4H3
InChIKeyWCXPMWFNKXJFLK-UHFFFAOYSA-N
XLogP2.29
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540328
2-(4-ethyl-3-methylpiperazin-1-yl)-2-(2,4,5-trimethoxyphenyl)ethanamine
CID 83979923
2-(2,5-dimethoxyphenyl)-2-ethoxyacetonitrile
CID 66072961
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile
CID 68770667
2-(2-methoxyphenyl)-2-(3-methylpiperidin-1-yl)acetonitrile
CID 84756823
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 63633648
(2-amino-4-methoxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 115413260
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
1-[1-(2,5-dimethoxyphenyl)ethyl]-3,5-dimethylpiperazine
CID 63863139
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 61006490

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile (CID 112539850) is 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile is CCN1CCN(C(C#N)c2cc(OC)ccc2OC)CC1C.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile?
The InChIKey is WCXPMWFNKXJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-5-19-8-9-20(12-13(19)2)16(11-18)15-10-14(21-3)6-7-17(15)22-4/h6-7,10,13,16H,5,8-9,12H2,1-4H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile?
2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile has a molecular weight of 303.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112539850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).