tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate

C16H28N4O2 — CID 23138170

IUPACtert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCc1nc(CNC2CCN(C(=O)OC(C)(C)C)CC2)c(C)[nH]1
InChIInChI=1S/C16H28N4O2/c1-11-14(19-12(2)18-11)10-17-13-6-8-20(9-7-13)15(21)22-16(3,4)5/h13,17H,6-10H2,1-5H3,(H,18,19)
InChIKeyQJWCQOLMCLPGBU-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate (PubChem CID 23138170) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate
PubChem CID23138170
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCc1nc(CNC2CCN(C(=O)OC(C)(C)C)CC2)c(C)[nH]1
InChIInChI=1S/C16H28N4O2/c1-11-14(19-12(2)18-11)10-17-13-6-8-20(9-7-13)15(21)22-16(3,4)5/h13,17H,6-10H2,1-5H3,(H,18,19)
InChIKeyQJWCQOLMCLPGBU-UHFFFAOYSA-N
XLogP2.52
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate (CID 23138170) is tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate is Cc1nc(CNC2CCN(C(=O)OC(C)(C)C)CC2)c(C)[nH]1.
What is the InChIKey of tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is QJWCQOLMCLPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11-14(19-12(2)18-11)10-17-13-6-8-20(9-7-13)15(21)22-16(3,4)5/h13,17H,6-10H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-dimethyl-1H-imidazol-4-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 23138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).