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

C16H28N4O2 — CID 107095292

IUPACtert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
SMILESCC1CC(NCc2nccn2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2/c1-12-10-13(18-11-14-17-7-9-19(14)5)6-8-20(12)15(21)22-16(2,3)4/h7,9,12-13,18H,6,8,10-11H2,1-5H3
InChIKeyNVODAOFOEQEKDQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.30
Rot. Bonds3

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

tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate (PubChem CID 107095292) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
PubChem CID107095292
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
SMILESCC1CC(NCc2nccn2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2/c1-12-10-13(18-11-14-17-7-9-19(14)5)6-8-20(12)15(21)22-16(2,3)4/h7,9,12-13,18H,6,8,10-11H2,1-5H3
InChIKeyNVODAOFOEQEKDQ-UHFFFAOYSA-N
XLogP2.30
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1H-imidazol-2-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107095228
tert-butyl 2-methyl-4-(1H-pyrazol-4-ylmethylamino)piperidine-1-carboxylate
CID 166514038
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 4-[(3-ethylimidazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107255150
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107166945
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095221
tert-butyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]piperidine-1-carboxylate
CID 107255145
1-tert-butyl-N-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 62351182
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107255197
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439
N-[(1-methylimidazol-2-yl)methyl]cyclobutanamine
CID 62415731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate (CID 107095292) is tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate is CC1CC(NCc2nccn2C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is NVODAOFOEQEKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12-10-13(18-11-14-17-7-9-19(14)5)6-8-20(12)15(21)22-16(2,3)4/h7,9,12-13,18H,6,8,10-11H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 107095292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).