3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile

C13H16N4 — CID 2763621

IUPAC3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
SMILES[H]/N=C(\CC#N)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H16N4/c14-7-6-13(15)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-5,15H,6,8-11H2/b15-13+
InChIKeySMPYKXBCFAWGFG-FYWRMAATSA-N
MW228.30 g/mol
LogP1.70
Rot. Bonds2

About 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile

3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile (PubChem CID 2763621) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
PubChem CID2763621
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
SMILES[H]/N=C(\CC#N)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H16N4/c14-7-6-13(15)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-5,15H,6,8-11H2/b15-13+
InChIKeySMPYKXBCFAWGFG-FYWRMAATSA-N
XLogP1.70
TPSA54.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl-(4-phenylpiperazin-1-yl)methanimine
CID 63178479
2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
CID 82537637
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
CID 2916737
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one
CID 137090494
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
N'-cyano-4-phenylpiperazine-1-carboximidamide;ethene
CID 142010836
2-phenyl-1-pyrrolidin-1-ylethanimine
CID 54561938
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
(4S)-4-phenyl-4-[(1-phenylpiperidin-4-yl)amino]butanenitrile
CID 124514875

Frequently Asked Questions

What is the IUPAC name of 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile?
The IUPAC name of 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile (CID 2763621) is 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile.
What is the SMILES notation for 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile?
The canonical SMILES for 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile is [H]/N=C(\CC#N)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile?
The InChIKey is SMPYKXBCFAWGFG-FYWRMAATSA-N. The full InChI is InChI=1S/C13H16N4/c14-7-6-13(15)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-5,15H,6,8-11H2/b15-13+.
What are the key properties of 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile?
3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile has a molecular weight of 228.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 2763621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).