ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H29FIN3O3 — CID 111497324

IUPACethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(C)Oc2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H28FN3O3.HI/c1-4-25-18(24)15-9-11-23(12-10-15)19(21-3)22-13-14(2)26-17-7-5-16(20)6-8-17;/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22);1H
InChIKeyGUNFCZFRTBRDQR-UHFFFAOYSA-N
MW493.36 g/mol
LogP3.06
Rot. Bonds6

About ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111497324) has the molecular formula C19H29FIN3O3 and a molecular weight of 493.36 g/mol. Its IUPAC name is ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111497324
Molecular FormulaC19H29FIN3O3
Molecular Weight493.36 g/mol
Exact Mass493.12
IUPAC Nameethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(C)Oc2ccc(F)cc2)CC1.I
InChIInChI=1S/C19H28FN3O3.HI/c1-4-25-18(24)15-9-11-23(12-10-15)19(21-3)22-13-14(2)26-17-7-5-16(20)6-8-17;/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22);1H
InChIKeyGUNFCZFRTBRDQR-UHFFFAOYSA-N
XLogP3.06
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 53.06
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 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111497325
ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111499258
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500120
ethyl 1-[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156458
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
N-[2-(4-fluorophenoxy)propyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
CID 111993717
2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497789
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
ethyl 1-[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155235
ethyl 1-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156840
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157136

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111497324) is ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCC(C)Oc2ccc(F)cc2)CC1.I.
What is the InChIKey of ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is GUNFCZFRTBRDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3.HI/c1-4-25-18(24)15-9-11-23(12-10-15)19(21-3)22-13-14(2)26-17-7-5-16(20)6-8-17;/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 493.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111497324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).