3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile

C17H25N3O — CID 95346828

IUPAC3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCCOCCN1CCN(Cc2cccc(C#N)c2)C[C@@H]1C
InChIInChI=1S/C17H25N3O/c1-3-21-10-9-20-8-7-19(13-15(20)2)14-17-6-4-5-16(11-17)12-18/h4-6,11,15H,3,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyFVHTZZBKAACIAC-HNNXBMFYSA-N
MW287.41 g/mol
LogP2.10
Rot. Bonds6

About 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile

3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 95346828) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile
PubChem CID95346828
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESCCOCCN1CCN(Cc2cccc(C#N)c2)C[C@@H]1C
InChIInChI=1S/C17H25N3O/c1-3-21-10-9-20-8-7-19(13-15(20)2)14-17-6-4-5-16(11-17)12-18/h4-6,11,15H,3,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyFVHTZZBKAACIAC-HNNXBMFYSA-N
XLogP2.10
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 95301302
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 86895019
(2R)-4-[(1-benzylimidazol-2-yl)methyl]-1-(2-ethoxyethyl)-2-methylpiperazine
CID 124741311
(2R)-1-(2-ethoxyethyl)-2-methyl-4-[2-(3-methylphenoxy)ethyl]piperazine
CID 124780364
2-[[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]quinazolin-4-amine
CID 124741589
(2R)-1-(2-ethoxyethyl)-4-[2-(4-methoxyphenyl)ethyl]-2-methylpiperazine
CID 124737287
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile (CID 95346828) is 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile is CCOCCN1CCN(Cc2cccc(C#N)c2)C[C@@H]1C.
What is the InChIKey of 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is FVHTZZBKAACIAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-21-10-9-20-8-7-19(13-15(20)2)14-17-6-4-5-16(11-17)12-18/h4-6,11,15H,3,7-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile?
3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95346828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).