2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile

C18H22BrN5 — CID 84745698

IUPAC2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile
SMILESCC(C)N1CCN(C(C#N)c2[nH]c(-c3ccccc3)nc2Br)CC1
InChIInChI=1S/C18H22BrN5/c1-13(2)23-8-10-24(11-9-23)15(12-20)16-17(19)22-18(21-16)14-6-4-3-5-7-14/h3-7,13,15H,8-11H2,1-2H3,(H,21,22)
InChIKeyBOHZSDGOQGHLFG-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.43
Rot. Bonds4

About 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile

2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile (PubChem CID 84745698) has the molecular formula C18H22BrN5 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile
PubChem CID84745698
Molecular FormulaC18H22BrN5
Molecular Weight388.31 g/mol
Exact Mass387.11
IUPAC Name2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile
SMILESCC(C)N1CCN(C(C#N)c2[nH]c(-c3ccccc3)nc2Br)CC1
InChIInChI=1S/C18H22BrN5/c1-13(2)23-8-10-24(11-9-23)15(12-20)16-17(19)22-18(21-16)14-6-4-3-5-7-14/h3-7,13,15H,8-11H2,1-2H3,(H,21,22)
InChIKeyBOHZSDGOQGHLFG-UHFFFAOYSA-N
XLogP3.43
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile (CID 84745698) is 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile is CC(C)N1CCN(C(C#N)c2[nH]c(-c3ccccc3)nc2Br)CC1.
What is the InChIKey of 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile?
The InChIKey is BOHZSDGOQGHLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5/c1-13(2)23-8-10-24(11-9-23)15(12-20)16-17(19)22-18(21-16)14-6-4-3-5-7-14/h3-7,13,15H,8-11H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile?
2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile has a molecular weight of 388.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-phenyl-1H-imidazol-5-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 84745698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).