tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H30FIN4O3 — CID 109465867

IUPACtert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCOc1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cc1F.I
InChIInChI=1S/C19H29FN4O3.HI/c1-6-26-16-8-7-13(9-15(16)20)10-22-17(21-5)23-14-11-24(12-14)18(25)27-19(2,3)4;/h7-9,14H,6,10-12H2,1-5H3,(H2,21,22,23);1H
InChIKeyJFINNFWYEOPWKG-UHFFFAOYSA-N
MW508.38 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465867) has the molecular formula C19H30FIN4O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465867
Molecular FormulaC19H30FIN4O3
Molecular Weight508.38 g/mol
Exact Mass508.13
IUPAC Nametert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCOc1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cc1F.I
InChIInChI=1S/C19H29FN4O3.HI/c1-6-26-16-8-7-13(9-15(16)20)10-22-17(21-5)23-14-11-24(12-14)18(25)27-19(2,3)4;/h7-9,14H,6,10-12H2,1-5H3,(H2,21,22,23);1H
InChIKeyJFINNFWYEOPWKG-UHFFFAOYSA-N
XLogP3.13
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.13
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-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466004
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
tert-butyl 3-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466376
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
tert-butyl 3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465820
tert-butyl 3-[[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465460
tert-butyl 3-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467323
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465867) is tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCOc1ccc(CN/C(=N\C)NC2CN(C(=O)OC(C)(C)C)C2)cc1F.I.
What is the InChIKey of tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is JFINNFWYEOPWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3.HI/c1-6-26-16-8-7-13(9-15(16)20)10-22-17(21-5)23-14-11-24(12-14)18(25)27-19(2,3)4;/h7-9,14H,6,10-12H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 508.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).