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

C22H27FN4O3 — CID 110993101

IUPACethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C22H27FN4O3/c1-3-29-21(28)17-5-4-12-27(15-17)22(24-2)26-14-16-6-11-20(25-13-16)30-19-9-7-18(23)8-10-19/h6-11,13,17H,3-5,12,14-15H2,1-2H3,(H,24,26)
InChIKeyIGQGOLRGEACWBG-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.36
Rot. Bonds6

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

ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993101) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110993101
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nameethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C22H27FN4O3/c1-3-29-21(28)17-5-4-12-27(15-17)22(24-2)26-14-16-6-11-20(25-13-16)30-19-9-7-18(23)8-10-19/h6-11,13,17H,3-5,12,14-15H2,1-2H3,(H,24,26)
InChIKeyIGQGOLRGEACWBG-UHFFFAOYSA-N
XLogP3.36
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.36
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'}

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Related Compounds

methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992934
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993679
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737462
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743102
ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993801
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 110993101) is ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(Oc3ccc(F)cc3)nc2)C1.
What is the InChIKey of ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is IGQGOLRGEACWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-3-29-21(28)17-5-4-12-27(15-17)22(24-2)26-14-16-6-11-20(25-13-16)30-19-9-7-18(23)8-10-19/h6-11,13,17H,3-5,12,14-15H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).