tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H39IN4O3 — CID 111607288

IUPACtert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H38N4O3.HI/c1-8-20-16(22-14-19(5,6)25-7)21-12-15-10-9-11-23(13-15)17(24)26-18(2,3)4;/h15H,8-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyMBRVXGOWGVVSJI-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.23
Rot. Bonds6

About tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111607288) has the molecular formula C19H39IN4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111607288
Molecular FormulaC19H39IN4O3
Molecular Weight498.45 g/mol
Exact Mass498.21
IUPAC Nametert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H38N4O3.HI/c1-8-20-16(22-14-19(5,6)25-7)21-12-15-10-9-11-23(13-15)17(24)26-18(2,3)4;/h15H,8-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyMBRVXGOWGVVSJI-UHFFFAOYSA-N
XLogP3.23
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
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tert-butyl 3-[[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
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tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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tert-butyl 3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111344211
tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111607288) is tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MBRVXGOWGVVSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3.HI/c1-8-20-16(22-14-19(5,6)25-7)21-12-15-10-9-11-23(13-15)17(24)26-18(2,3)4;/h15H,8-14H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111607288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).