ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate

C23H29FN4O3 — CID 111155978

IUPACethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C23H29FN4O3/c1-3-25-23(28-13-10-18(11-14-28)22(29)30-4-2)27-16-17-9-12-26-21(15-17)31-20-7-5-19(24)6-8-20/h5-9,12,15,18H,3-4,10-11,13-14,16H2,1-2H3,(H,25,27)
InChIKeyCNEGNDCFKRRMQA-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.75
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155978) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155978
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Nameethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C23H29FN4O3/c1-3-25-23(28-13-10-18(11-14-28)22(29)30-4-2)27-16-17-9-12-26-21(15-17)31-20-7-5-19(24)6-8-20/h5-9,12,15,18H,3-4,10-11,13-14,16H2,1-2H3,(H,25,27)
InChIKeyCNEGNDCFKRRMQA-UHFFFAOYSA-N
XLogP3.75
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.75
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

N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252232
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
ethyl 1-[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154857
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207608
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253880
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
ethyl 1-[N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155264
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111155978) is ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is CNEGNDCFKRRMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-3-25-23(28-13-10-18(11-14-28)22(29)30-4-2)27-16-17-9-12-26-21(15-17)31-20-7-5-19(24)6-8-20/h5-9,12,15,18H,3-4,10-11,13-14,16H2,1-2H3,(H,25,27).
What are the key properties of ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).