4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile

C16H17BrN4 — CID 107802218

IUPAC4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile
SMILESCC1(c2cncn2-c2cc(Br)ccc2C#N)CCNCC1
InChIInChI=1S/C16H17BrN4/c1-16(4-6-19-7-5-16)15-10-20-11-21(15)14-8-13(17)3-2-12(14)9-18/h2-3,8,10-11,19H,4-7H2,1H3
InChIKeyWBPFANISPLSTHL-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile

4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile (PubChem CID 107802218) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile
PubChem CID107802218
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile
SMILESCC1(c2cncn2-c2cc(Br)ccc2C#N)CCNCC1
InChIInChI=1S/C16H17BrN4/c1-16(4-6-19-7-5-16)15-10-20-11-21(15)14-8-13(17)3-2-12(14)9-18/h2-3,8,10-11,19H,4-7H2,1H3
InChIKeyWBPFANISPLSTHL-UHFFFAOYSA-N
XLogP3.15
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(5-bromo-2-fluorophenyl)imidazol-4-yl]-4-methylpiperidine
CID 114718003
4-[3-(5-bromo-2-methoxyphenyl)imidazol-4-yl]-4-methylpiperidine
CID 114719638
1-(5-bromo-2-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114718002
1-(4-bromo-2-methylphenyl)-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114716752
2-methyl-6-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile
CID 107802244
4-[3-(2-bromo-3-methylphenyl)imidazol-4-yl]-4-methylpiperidine
CID 114721544
4-[3-(3-bromo-5-methylphenyl)imidazol-4-yl]-4-methylpiperidine
CID 107581332
4-[3-(2-chloro-5-methylphenyl)imidazol-4-yl]-4-methylpiperidine
CID 107641165
4-[3-(5-chloro-2-methylphenyl)imidazol-4-yl]-4-methylpiperidine
CID 114717692
4-[3-(4-chloro-2-iodophenyl)imidazol-4-yl]-4-methylpiperidine
CID 107641191
4-bromo-2-(5-piperidin-2-ylimidazol-1-yl)benzonitrile
CID 107802216
1-(2-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114721409

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile (CID 107802218) is 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile is CC1(c2cncn2-c2cc(Br)ccc2C#N)CCNCC1.
What is the InChIKey of 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile?
The InChIKey is WBPFANISPLSTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c1-16(4-6-19-7-5-16)15-10-20-11-21(15)14-8-13(17)3-2-12(14)9-18/h2-3,8,10-11,19H,4-7H2,1H3.
What are the key properties of 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile?
4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]benzonitrile is sourced from PubChem (CID 107802218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).