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

C21H34FIN4O2 — CID 111877026

IUPACtert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H33FN4O2.HI/c1-5-23-19(24-13-16-8-6-10-18(22)12-16)25-14-17-9-7-11-26(15-17)20(27)28-21(2,3)4;/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyOHQVTVSLFZLSEF-UHFFFAOYSA-N
MW520.43 g/mol
LogP4.15
Rot. Bonds5

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

tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111877026) has the molecular formula C21H34FIN4O2 and a molecular weight of 520.43 g/mol. Its IUPAC name is tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111877026
Molecular FormulaC21H34FIN4O2
Molecular Weight520.43 g/mol
Exact Mass520.17
IUPAC Nametert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H33FN4O2.HI/c1-5-23-19(24-13-16-8-6-10-18(22)12-16)25-14-17-9-7-11-26(15-17)20(27)28-21(2,3)4;/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyOHQVTVSLFZLSEF-UHFFFAOYSA-N
XLogP4.15
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 54.15
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

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tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
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tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
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tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
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tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111877026) is tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is OHQVTVSLFZLSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2.HI/c1-5-23-19(24-13-16-8-6-10-18(22)12-16)25-14-17-9-7-11-26(15-17)20(27)28-21(2,3)4;/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 520.43 g/mol, XLogP of 4.15, 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-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111877026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).