2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile

C11H16ClN5 — CID 84742153

IUPAC2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCc1nc(Cl)c(C(C#N)N2CCN(C)CC2)[nH]1
InChIInChI=1S/C11H16ClN5/c1-8-14-10(11(12)15-8)9(7-13)17-5-3-16(2)4-6-17/h9H,3-6H2,1-2H3,(H,14,15)
InChIKeyXLWFXPGJHQZWSL-UHFFFAOYSA-N
MW253.74 g/mol
LogP1.18
Rot. Bonds2

About 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 84742153) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID84742153
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCc1nc(Cl)c(C(C#N)N2CCN(C)CC2)[nH]1
InChIInChI=1S/C11H16ClN5/c1-8-14-10(11(12)15-8)9(7-13)17-5-3-16(2)4-6-17/h9H,3-6H2,1-2H3,(H,14,15)
InChIKeyXLWFXPGJHQZWSL-UHFFFAOYSA-N
XLogP1.18
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 74243132
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 65527899
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 65529807
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 65539304
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-methylpiperidin-4-amine
CID 65539313
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 65539320
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65539517
3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]propanenitrile
CID 65539683
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 65539697
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 65539701
2-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 65539703
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 65540043

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 84742153) is 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile is Cc1nc(Cl)c(C(C#N)N2CCN(C)CC2)[nH]1.
What is the InChIKey of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is XLWFXPGJHQZWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5/c1-8-14-10(11(12)15-8)9(7-13)17-5-3-16(2)4-6-17/h9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 253.74 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 84742153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).