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

C19H32N4O3 — CID 111354628

IUPACtert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCc1ccco1)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)23-12-6-5-8-15(23)14-22-17(20-4)21-11-10-16-9-7-13-25-16/h7,9,13,15H,5-6,8,10-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyVLZCWOWZLCICQI-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.78
Rot. Bonds5

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

tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111354628) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111354628
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCc1ccco1)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)23-12-6-5-8-15(23)14-22-17(20-4)21-11-10-16-9-7-13-25-16/h7,9,13,15H,5-6,8,10-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyVLZCWOWZLCICQI-UHFFFAOYSA-N
XLogP2.78
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.78
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-[[1-(furan-2-yl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 106633307
tert-butyl 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 103782679
tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111945434
tert-butyl (2S)-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 97175699
tert-butyl 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602
tert-butyl 2-[[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111592662
tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111535030
tert-butyl 4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110934744
tert-butyl 2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109428492
tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111355769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111354628) is tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(\NCCc1ccco1)NCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VLZCWOWZLCICQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)23-12-6-5-8-15(23)14-22-17(20-4)21-11-10-16-9-7-13-25-16/h7,9,13,15H,5-6,8,10-12,14H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.78, 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-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111354628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).