2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

C25H34N6 — CID 135144430

IUPAC2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(CN3CCN(c4ccc(N(C)C)cc4)CC3)c2)CC1
InChIInChI=1S/C25H34N6/c1-27(2)23-6-8-24(9-7-23)30-16-12-29(13-17-30)20-22-18-25(5-4-21(22)19-26)31-14-10-28(3)11-15-31/h4-9,18H,10-17,20H2,1-3H3
InChIKeyQKCKSHKSOJXUIO-UHFFFAOYSA-N
MW418.59 g/mol
LogP2.70
Rot. Bonds5

About 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 135144430) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID135144430
Molecular FormulaC25H34N6
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(CN3CCN(c4ccc(N(C)C)cc4)CC3)c2)CC1
InChIInChI=1S/C25H34N6/c1-27(2)23-6-8-24(9-7-23)30-16-12-29(13-17-30)20-22-18-25(5-4-21(22)19-26)31-14-10-28(3)11-15-31/h4-9,18H,10-17,20H2,1-3H3
InChIKeyQKCKSHKSOJXUIO-UHFFFAOYSA-N
XLogP2.70
TPSA39.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (CID 135144430) is 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(C#N)c(CN3CCN(c4ccc(N(C)C)cc4)CC3)c2)CC1.
What is the InChIKey of 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is QKCKSHKSOJXUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6/c1-27(2)23-6-8-24(9-7-23)30-16-12-29(13-17-30)20-22-18-25(5-4-21(22)19-26)31-14-10-28(3)11-15-31/h4-9,18H,10-17,20H2,1-3H3.
What are the key properties of 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 418.59 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 135144430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).