tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

C17H34N4O3 — CID 111236937

IUPACtert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCC1CCCCN1C(=O)OC(C)(C)C)NC(C)COC
InChIInChI=1S/C17H34N4O3/c1-13(12-23-6)20-15(18-5)19-11-14-9-7-8-10-21(14)16(22)24-17(2,3)4/h13-14H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyTYKBJJGOZTVOIN-UHFFFAOYSA-N
MW342.48 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111236937) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111236937
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Nametert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCC1CCCCN1C(=O)OC(C)(C)C)NC(C)COC
InChIInChI=1S/C17H34N4O3/c1-13(12-23-6)20-15(18-5)19-11-14-9-7-8-10-21(14)16(22)24-17(2,3)4/h13-14H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyTYKBJJGOZTVOIN-UHFFFAOYSA-N
XLogP1.98
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 110980603
tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
CID 103724545
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111945434
tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate
CID 86872245
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propyl]piperidine-1-carboxylate
CID 106187174
tert-butyl 2-[(5-methylhexan-2-ylamino)methyl]piperidine-1-carboxylate
CID 106632952
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111236937) is tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(/NCC1CCCCN1C(=O)OC(C)(C)C)NC(C)COC.
What is the InChIKey of tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is TYKBJJGOZTVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3/c1-13(12-23-6)20-15(18-5)19-11-14-9-7-8-10-21(14)16(22)24-17(2,3)4/h13-14H,7-12H2,1-6H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111236937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).