2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile

C22H23N5 — CID 168542496

IUPAC2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N5/c23-14-21(15-24)16-25-22-8-6-20(7-9-22)18-27-12-10-26(11-13-27)17-19-4-2-1-3-5-19/h1-9,16,25H,10-13,17-18H2
InChIKeyYPXVWXUETXOKGS-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.35
Rot. Bonds6

About 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile

2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile (PubChem CID 168542496) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
PubChem CID168542496
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N5/c23-14-21(15-24)16-25-22-8-6-20(7-9-22)18-27-12-10-26(11-13-27)17-19-4-2-1-3-5-19/h1-9,16,25H,10-13,17-18H2
InChIKeyYPXVWXUETXOKGS-UHFFFAOYSA-N
XLogP3.35
TPSA66.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
5-[2-(4-benzylpiperazin-1-yl)ethylamino]pyridine-2-carbonitrile
CID 133372771
2-(1-benzylpiperidin-4-ylidene)propanenitrile
CID 20686977
bis(copper(1+));bis(hexafluoroantimony(1-));hydrogen peroxide;bis(1,4,7-tribenzyl-1,4,7-triazonane)
CID 16687390
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile (CID 168542496) is 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The InChIKey is YPXVWXUETXOKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c23-14-21(15-24)16-25-22-8-6-20(7-9-22)18-27-12-10-26(11-13-27)17-19-4-2-1-3-5-19/h1-9,16,25H,10-13,17-18H2.
What are the key properties of 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile?
2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile has a molecular weight of 357.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).