ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C23H35ClIN3O3 — CID 111156310

IUPACethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C23H34ClN3O3.HI/c1-3-25-22(27-12-8-18(9-13-27)21(28)30-4-2)26-17-23(10-14-29-15-11-23)19-6-5-7-20(24)16-19;/h5-7,16,18H,3-4,8-15,17H2,1-2H3,(H,25,26);1H
InChIKeyLXIBTOLEJMEZKM-UHFFFAOYSA-N
MW563.91 g/mol
LogP4.25
Rot. Bonds6

About ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156310) has the molecular formula C23H35ClIN3O3 and a molecular weight of 563.91 g/mol. Its IUPAC name is ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156310
Molecular FormulaC23H35ClIN3O3
Molecular Weight563.91 g/mol
Exact Mass563.14
IUPAC Nameethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C23H34ClN3O3.HI/c1-3-25-22(27-12-8-18(9-13-27)21(28)30-4-2)26-17-23(10-14-29-15-11-23)19-6-5-7-20(24)16-19;/h5-7,16,18H,3-4,8-15,17H2,1-2H3,(H,25,26);1H
InChIKeyLXIBTOLEJMEZKM-UHFFFAOYSA-N
XLogP4.25
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.91
LogP ≤ 54.25
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-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737913
ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154846
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156146
ethyl 1-[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156948
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302401
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262820
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156310) is ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LXIBTOLEJMEZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O3.HI/c1-3-25-22(27-12-8-18(9-13-27)21(28)30-4-2)26-17-23(10-14-29-15-11-23)19-6-5-7-20(24)16-19;/h5-7,16,18H,3-4,8-15,17H2,1-2H3,(H,25,26);1H.
What are the key properties of ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 563.91 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).