tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate

C14H24N4O2 — CID 46867018

IUPACtert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCn1ccnc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)11-12-15-5-6-16(12)4/h5-6H,7-11H2,1-4H3
InChIKeyBJBQFPQDTKYKEH-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 46867018) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate
PubChem CID46867018
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Nametert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate
SMILESCn1ccnc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)11-12-15-5-6-16(12)4/h5-6H,7-11H2,1-4H3
InChIKeyBJBQFPQDTKYKEH-UHFFFAOYSA-N
XLogP1.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate (CID 46867018) is tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate is Cn1ccnc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is BJBQFPQDTKYKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)11-12-15-5-6-16(12)4/h5-6H,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46867018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).