tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate

C17H30N4O2 — CID 107246802

IUPACtert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCCn1cncc1CNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O2/c1-5-20-13-19-12-15(20)11-18-10-14-8-6-7-9-21(14)16(22)23-17(2,3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyLAOHAHAKKUJNCJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 107246802) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID107246802
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCCn1cncc1CNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O2/c1-5-20-13-19-12-15(20)11-18-10-14-8-6-7-9-21(14)16(22)23-17(2,3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyLAOHAHAKKUJNCJ-UHFFFAOYSA-N
XLogP2.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]-1-(1-methylpiperidin-2-yl)methanamine
CID 66133644
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032
tert-butyl 2-[[(4-methyl-3-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634517
tert-butyl 2-[[(3-methyl-4-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634508
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2R)-2-[(pyrazin-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172794
tert-butyl 4-[(3-ethylimidazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107255150
tert-butyl 2-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103698775
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 71631733
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate (CID 107246802) is tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate is CCn1cncc1CNCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LAOHAHAKKUJNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-20-13-19-12-15(20)11-18-10-14-8-6-7-9-21(14)16(22)23-17(2,3)4/h12-14,18H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 107246802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).