ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate

C23H34FN3O3 — CID 110993089

IUPACethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C23H34FN3O3/c1-3-25-22(27-13-5-6-18(16-27)21(28)30-4-2)26-17-23(11-14-29-15-12-23)19-7-9-20(24)10-8-19/h7-10,18H,3-6,11-17H2,1-2H3,(H,25,26)
InChIKeySDBLOANNZPOEIE-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.11
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993089) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993089
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC Nameethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C23H34FN3O3/c1-3-25-22(27-13-5-6-18(16-27)21(28)30-4-2)26-17-23(11-14-29-15-12-23)19-7-9-20(24)10-8-19/h7-10,18H,3-6,11-17H2,1-2H3,(H,25,26)
InChIKeySDBLOANNZPOEIE-UHFFFAOYSA-N
XLogP3.11
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.11
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'}

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Related Compounds

ethyl 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727672
ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156310
ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154846
N-ethyl-N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993795

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993089) is ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is SDBLOANNZPOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-3-25-22(27-13-5-6-18(16-27)21(28)30-4-2)26-17-23(11-14-29-15-12-23)19-7-9-20(24)10-8-19/h7-10,18H,3-6,11-17H2,1-2H3,(H,25,26).
What are the key properties of ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).