methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H25FIN3O2 — CID 111252196

IUPACmethyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NC1CC1c1ccccc1F)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H24FN3O2.HI/c1-20-18(22-9-7-12(8-10-22)17(23)24-2)21-16-11-14(16)13-5-3-4-6-15(13)19;/h3-6,12,14,16H,7-11H2,1-2H3,(H,20,21);1H
InChIKeyNQQHOUAKBFJXGS-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.76
Rot. Bonds3

About methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252196) has the molecular formula C18H25FIN3O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252196
Molecular FormulaC18H25FIN3O2
Molecular Weight461.32 g/mol
Exact Mass461.10
IUPAC Namemethyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NC1CC1c1ccccc1F)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H24FN3O2.HI/c1-20-18(22-9-7-12(8-10-22)17(23)24-2)21-16-11-14(16)13-5-3-4-6-15(13)19;/h3-6,12,14,16H,7-11H2,1-2H3,(H,20,21);1H
InChIKeyNQQHOUAKBFJXGS-UHFFFAOYSA-N
XLogP2.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252196) is methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(/NC1CC1c1ccccc1F)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is NQQHOUAKBFJXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.HI/c1-20-18(22-9-7-12(8-10-22)17(23)24-2)21-16-11-14(16)13-5-3-4-6-15(13)19;/h3-6,12,14,16H,7-11H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 461.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).