4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile

C29H29N5 — CID 54324948

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CC(c2cnc[nH]2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N5/c30-20-24-13-11-23(12-14-24)19-28(27-21-31-22-32-27)33-15-17-34(18-16-33)29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-22,28-29H,15-19H2,(H,31,32)
InChIKeySUGIVXHCOQMVNE-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.97
Rot. Bonds7

About 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile

4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 54324948) has the molecular formula C29H29N5 and a molecular weight of 447.59 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID54324948
Molecular FormulaC29H29N5
Molecular Weight447.59 g/mol
Exact Mass447.24
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CC(c2cnc[nH]2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N5/c30-20-24-13-11-23(12-14-24)19-28(27-21-31-22-32-27)33-15-17-34(18-16-33)29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-22,28-29H,15-19H2,(H,31,32)
InChIKeySUGIVXHCOQMVNE-UHFFFAOYSA-N
XLogP4.97
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 54324948) is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile is N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is SUGIVXHCOQMVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5/c30-20-24-13-11-23(12-14-24)19-28(27-21-31-22-32-27)33-15-17-34(18-16-33)29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-22,28-29H,15-19H2,(H,31,32).
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 447.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 54324948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).