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

C21H25FN4O3 — CID 111254239

IUPACmethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H25FN4O3/c1-23-21(26-11-9-16(10-12-26)20(27)28-2)25-14-15-3-8-19(24-13-15)29-18-6-4-17(22)5-7-18/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyOVRIKTVDXCVJQH-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.97
Rot. Bonds5

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

methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254239) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111254239
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Namemethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H25FN4O3/c1-23-21(26-11-9-16(10-12-26)20(27)28-2)25-14-15-3-8-19(24-13-15)29-18-6-4-17(22)5-7-18/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyOVRIKTVDXCVJQH-UHFFFAOYSA-N
XLogP2.97
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.97
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-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253880
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737462
ethyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993101
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168857
ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743102
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111254239) is methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1ccc(Oc2ccc(F)cc2)nc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OVRIKTVDXCVJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-23-21(26-11-9-16(10-12-26)20(27)28-2)25-14-15-3-8-19(24-13-15)29-18-6-4-17(22)5-7-18/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,25).
What are the key properties of methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).