methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H28FIN4O2 — CID 111255070

IUPACmethyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H27FN4O2.HI/c1-20-18(23-9-7-14(8-10-23)17(24)25-4)21-12-13-5-6-16(22(2)3)15(19)11-13;/h5-6,11,14H,7-10,12H2,1-4H3,(H,20,21);1H
InChIKeyKKZWLQAPSWBBQZ-UHFFFAOYSA-N
MW478.35 g/mol
LogP2.47
Rot. Bonds4

About methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255070) has the molecular formula C18H28FIN4O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255070
Molecular FormulaC18H28FIN4O2
Molecular Weight478.35 g/mol
Exact Mass478.12
IUPAC Namemethyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H27FN4O2.HI/c1-20-18(23-9-7-14(8-10-23)17(24)25-4)21-12-13-5-6-16(22(2)3)15(19)11-13;/h5-6,11,14H,7-10,12H2,1-4H3,(H,20,21);1H
InChIKeyKKZWLQAPSWBBQZ-UHFFFAOYSA-N
XLogP2.47
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253707
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
ethyl 1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157536
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727898
methyl 1-[N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253386
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254629

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255070) is methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(/NCc1ccc(N(C)C)c(F)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is KKZWLQAPSWBBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2.HI/c1-20-18(23-9-7-14(8-10-23)17(24)25-4)21-12-13-5-6-16(22(2)3)15(19)11-13;/h5-6,11,14H,7-10,12H2,1-4H3,(H,20,21);1H.
What are the key properties of methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 478.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).