2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile

C14H22ClN5 — CID 84743944

IUPAC2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile
SMILESCn1cnc(C(C#N)N2CCN(C(C)(C)C)CC2)c1Cl
InChIInChI=1S/C14H22ClN5/c1-14(2,3)20-7-5-19(6-8-20)11(9-16)12-13(15)18(4)10-17-12/h10-11H,5-8H2,1-4H3
InChIKeySBZOLRWNDHIMAS-UHFFFAOYSA-N
MW295.82 g/mol
LogP2.05
Rot. Bonds2

About 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile

2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile (PubChem CID 84743944) has the molecular formula C14H22ClN5 and a molecular weight of 295.82 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile
PubChem CID84743944
Molecular FormulaC14H22ClN5
Molecular Weight295.82 g/mol
Exact Mass295.16
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile
SMILESCn1cnc(C(C#N)N2CCN(C(C)(C)C)CC2)c1Cl
InChIInChI=1S/C14H22ClN5/c1-14(2,3)20-7-5-19(6-8-20)11(9-16)12-13(15)18(4)10-17-12/h10-11H,5-8H2,1-4H3
InChIKeySBZOLRWNDHIMAS-UHFFFAOYSA-N
XLogP2.05
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile (CID 84743944) is 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile is Cn1cnc(C(C#N)N2CCN(C(C)(C)C)CC2)c1Cl.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile?
The InChIKey is SBZOLRWNDHIMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5/c1-14(2,3)20-7-5-19(6-8-20)11(9-16)12-13(15)18(4)10-17-12/h10-11H,5-8H2,1-4H3.
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile?
2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile has a molecular weight of 295.82 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-2-(5-chloro-1-methylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 84743944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).