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

C16H23FIN3O2 — CID 111255138

IUPACmethyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H22FN3O2.HI/c1-18-16(19-11-13-5-3-4-6-14(13)17)20-9-7-12(8-10-20)15(21)22-2;/h3-6,12H,7-11H2,1-2H3,(H,18,19);1H
InChIKeyIORWJHCQQGVPFZ-UHFFFAOYSA-N
MW435.28 g/mol
LogP2.40
Rot. Bonds3

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

methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255138) has the molecular formula C16H23FIN3O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255138
Molecular FormulaC16H23FIN3O2
Molecular Weight435.28 g/mol
Exact Mass435.08
IUPAC Namemethyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H22FN3O2.HI/c1-18-16(19-11-13-5-3-4-6-14(13)17)20-9-7-12(8-10-20)15(21)22-2;/h3-6,12H,7-11H2,1-2H3,(H,18,19);1H
InChIKeyIORWJHCQQGVPFZ-UHFFFAOYSA-N
XLogP2.40
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 52.40
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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Related Compounds

methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
methyl 1-[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253826
N-[(2-fluorophenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111212095
methyl 1-[N'-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253806
methyl 1-[N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252888
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252924
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253375
methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255070
methyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254558

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255138) is methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1ccccc1F)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is IORWJHCQQGVPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2.HI/c1-18-16(19-11-13-5-3-4-6-14(13)17)20-9-7-12(8-10-20)15(21)22-2;/h3-6,12H,7-11H2,1-2H3,(H,18,19);1H.
What are the key properties of methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 435.28 g/mol, XLogP of 2.40, 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-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).