tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide

C21H35IN4O2 — CID 110952507

IUPACtert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-22-19(23-14-17-10-7-6-8-11-17)24-15-18-12-9-13-25(16-18)20(26)27-21(2,3)4;/h6-8,10-11,18H,5,9,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyVNFPNECDCVMIEG-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 110952507) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID110952507
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Nametert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-22-19(23-14-17-10-7-6-8-11-17)24-15-18-12-9-13-25(16-18)20(26)27-21(2,3)4;/h6-8,10-11,18H,5,9,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyVNFPNECDCVMIEG-UHFFFAOYSA-N
XLogP4.01
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111877026
tert-butyl 3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111249424
tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078
tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111607288
tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111547500
tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110948103
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
tert-butyl 3-[[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111663979
tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111940350
tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111266852
tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109418579
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111349411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 110952507) is tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccccc1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is VNFPNECDCVMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-5-22-19(23-14-17-10-7-6-8-11-17)24-15-18-12-9-13-25(16-18)20(26)27-21(2,3)4;/h6-8,10-11,18H,5,9,12-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110952507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).