2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile

C17H25N3O — CID 139795471

IUPAC2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile
SMILESCCC(C#N)(CCN1CCNCC1)c1cccc(OC)c1
InChIInChI=1S/C17H25N3O/c1-3-17(14-18,7-10-20-11-8-19-9-12-20)15-5-4-6-16(13-15)21-2/h4-6,13,19H,3,7-12H2,1-2H3
InChIKeyRSDHYJLZZWDGQB-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.16
Rot. Bonds6

About 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile

2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile (PubChem CID 139795471) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile
PubChem CID139795471
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile
SMILESCCC(C#N)(CCN1CCNCC1)c1cccc(OC)c1
InChIInChI=1S/C17H25N3O/c1-3-17(14-18,7-10-20-11-8-19-9-12-20)15-5-4-6-16(13-15)21-2/h4-6,13,19H,3,7-12H2,1-2H3
InChIKeyRSDHYJLZZWDGQB-UHFFFAOYSA-N
XLogP2.16
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406
2-ethyl-2-(3-methoxyphenyl)-4-piperidin-1-ylbutan-1-amine
CID 19701549
2-(4-methoxyphenyl)-2-piperazin-1-ylbutanenitrile
CID 18070890
1-[4-(3-methoxyphenyl)butyl]piperazine
CID 94267853
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
CID 67801126
1-[2-(3-methoxyphenyl)sulfonylethyl]piperazine
CID 98035714
1-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethyl]piperazine
CID 129493110
1-(3-methoxyphenyl)-N-methyl-3-piperazin-1-ylpropan-1-amine
CID 116954977
2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
1-[(Z)-4-(3-methoxyphenyl)but-2-enyl]piperazine
CID 117269337
1-(3-methoxyphenyl)-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 119966269
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile?
The IUPAC name of 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile (CID 139795471) is 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile.
What is the SMILES notation for 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile?
The canonical SMILES for 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile is CCC(C#N)(CCN1CCNCC1)c1cccc(OC)c1.
What is the InChIKey of 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile?
The InChIKey is RSDHYJLZZWDGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-17(14-18,7-10-20-11-8-19-9-12-20)15-5-4-6-16(13-15)21-2/h4-6,13,19H,3,7-12H2,1-2H3.
What are the key properties of 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile?
2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile has a molecular weight of 287.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methoxyphenyl)-4-piperazin-1-ylbutanenitrile is sourced from PubChem (CID 139795471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).