4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile

C25H29N5 — CID 50951452

IUPAC4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile
SMILESCCC(Cn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H29N5/c1-3-23(29-15-13-28(2)14-16-29)18-30-19-27-24(21-7-5-4-6-8-21)25(30)22-11-9-20(17-26)10-12-22/h4-12,19,23H,3,13-16,18H2,1-2H3
InChIKeyXMCGHVZEADNPGS-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.11
Rot. Bonds6

About 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile

4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile (PubChem CID 50951452) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile
PubChem CID50951452
Molecular FormulaC25H29N5
Molecular Weight399.54 g/mol
Exact Mass399.24
IUPAC Name4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile
SMILESCCC(Cn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1)N1CCN(C)CC1
InChIInChI=1S/C25H29N5/c1-3-23(29-15-13-28(2)14-16-29)18-30-19-27-24(21-7-5-4-6-8-21)25(30)22-11-9-20(17-26)10-12-22/h4-12,19,23H,3,13-16,18H2,1-2H3
InChIKeyXMCGHVZEADNPGS-UHFFFAOYSA-N
XLogP4.11
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile (CID 50951452) is 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile is CCC(Cn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1)N1CCN(C)CC1.
What is the InChIKey of 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile?
The InChIKey is XMCGHVZEADNPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5/c1-3-23(29-15-13-28(2)14-16-29)18-30-19-27-24(21-7-5-4-6-8-21)25(30)22-11-9-20(17-26)10-12-22/h4-12,19,23H,3,13-16,18H2,1-2H3.
What are the key properties of 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile?
4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile has a molecular weight of 399.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl]benzonitrile is sourced from PubChem (CID 50951452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).