ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C17H26FIN4O3 — CID 111163596

IUPACethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C17H25FN4O3.HI/c1-4-25-17(23)22-9-7-21(8-10-22)16(19-2)20-12-13-5-6-15(24-3)14(18)11-13;/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,20);1H
InChIKeyUTLGNBSUFQCEAF-UHFFFAOYSA-N
MW480.32 g/mol
LogP2.30
Rot. Bonds4

About ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163596) has the molecular formula C17H26FIN4O3 and a molecular weight of 480.32 g/mol. Its IUPAC name is ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163596
Molecular FormulaC17H26FIN4O3
Molecular Weight480.32 g/mol
Exact Mass480.10
IUPAC Nameethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C17H25FN4O3.HI/c1-4-25-17(23)22-9-7-21(8-10-22)16(19-2)20-12-13-5-6-15(24-3)14(18)11-13;/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,20);1H
InChIKeyUTLGNBSUFQCEAF-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 52.30
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

ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164556
4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958268
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
N-[(3-fluoro-4-methoxyphenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153784
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
ethyl 4-[N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164506
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 4-[N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164274
ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164615
ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164190
ethyl 1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163596) is ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCc2ccc(OC)c(F)c2)CC1.I.
What is the InChIKey of ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is UTLGNBSUFQCEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O3.HI/c1-4-25-17(23)22-9-7-21(8-10-22)16(19-2)20-12-13-5-6-15(24-3)14(18)11-13;/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,20);1H.
What are the key properties of ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 480.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).