tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate

C16H32N4O2 — CID 111227263

IUPACtert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
SMILESCCCN/C(=N\C)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N4O2/c1-6-9-18-14(17-5)19-11-13-8-7-10-20(12-13)15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyHPRMPPXEHXEIER-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 111227263) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
PubChem CID111227263
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
SMILESCCCN/C(=N\C)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N4O2/c1-6-9-18-14(17-5)19-11-13-8-7-10-20(12-13)15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyHPRMPPXEHXEIER-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111700493
tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799699
tert-butyl 3-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111314831
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111931949
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466233
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286
tert-butyl 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111916133
tert-butyl 3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111857348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate (CID 111227263) is tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate is CCCN/C(=N\C)NCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is HPRMPPXEHXEIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-6-9-18-14(17-5)19-11-13-8-7-10-20(12-13)15(21)22-16(2,3)4/h13H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111227263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).