methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C22H28FIN4O3 — CID 111253880

IUPACmethyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H27FN4O3.HI/c1-3-24-22(27-12-10-17(11-13-27)21(28)29-2)26-15-16-4-9-20(25-14-16)30-19-7-5-18(23)6-8-19;/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,24,26);1H
InChIKeyXRPASTOJPABELU-UHFFFAOYSA-N
MW542.39 g/mol
LogP3.98
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253880) has the molecular formula C22H28FIN4O3 and a molecular weight of 542.39 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253880
Molecular FormulaC22H28FIN4O3
Molecular Weight542.39 g/mol
Exact Mass542.12
IUPAC Namemethyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H27FN4O3.HI/c1-3-24-22(27-12-10-17(11-13-27)21(28)29-2)26-15-16-4-9-20(25-14-16)30-19-7-5-18(23)6-8-19;/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,24,26);1H
InChIKeyXRPASTOJPABELU-UHFFFAOYSA-N
XLogP3.98
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
methyl 1-[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254216
methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252330
ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155978
ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328953
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252232
N-[2-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927989
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960810

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253880) is methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is XRPASTOJPABELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3.HI/c1-3-24-22(27-12-10-17(11-13-27)21(28)29-2)26-15-16-4-9-20(25-14-16)30-19-7-5-18(23)6-8-19;/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,24,26);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 542.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).