tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H39IN4O3 — CID 111945434

IUPACtert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H38N4O3.HI/c1-6-25-14-10-8-12-21-17(20-5)22-15-16-11-7-9-13-23(16)18(24)26-19(2,3)4;/h16H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyIKSUFCGDIBLHKT-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.38
Rot. Bonds8

About tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111945434) has the molecular formula C19H39IN4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111945434
Molecular FormulaC19H39IN4O3
Molecular Weight498.45 g/mol
Exact Mass498.21
IUPAC Nametert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H38N4O3.HI/c1-6-25-14-10-8-12-21-17(20-5)22-15-16-11-7-9-13-23(16)18(24)26-19(2,3)4;/h16H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyIKSUFCGDIBLHKT-UHFFFAOYSA-N
XLogP3.38
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110980602
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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-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111236937
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111354628
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110974142
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-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111569624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111945434) is tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCOCCCCN/C(=N\C)NCC1CCCCN1C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is IKSUFCGDIBLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3.HI/c1-6-25-14-10-8-12-21-17(20-5)22-15-16-11-7-9-13-23(16)18(24)26-19(2,3)4;/h16H,6-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111945434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).