ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C24H38IN3O4 — CID 111157195

IUPACethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N\C)NCC2(c3ccc(OCC)cc3)CCOCC2)CC1.I
InChIInChI=1S/C24H37N3O4.HI/c1-4-30-21-8-6-20(7-9-21)24(12-16-29-17-13-24)18-26-23(25-3)27-14-10-19(11-15-27)22(28)31-5-2;/h6-9,19H,4-5,10-18H2,1-3H3,(H,25,26);1H
InChIKeyDEWODLDAMVHUGF-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.60
Rot. Bonds7

About ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111157195) has the molecular formula C24H38IN3O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111157195
Molecular FormulaC24H38IN3O4
Molecular Weight559.49 g/mol
Exact Mass559.19
IUPAC Nameethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N\C)NCC2(c3ccc(OCC)cc3)CCOCC2)CC1.I
InChIInChI=1S/C24H37N3O4.HI/c1-4-30-21-8-6-20(7-9-21)24(12-16-29-17-13-24)18-26-23(25-3)27-14-10-19(11-15-27)22(28)31-5-2;/h6-9,19H,4-5,10-18H2,1-3H3,(H,25,26);1H
InChIKeyDEWODLDAMVHUGF-UHFFFAOYSA-N
XLogP3.60
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145525
ethyl 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111511110
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741537
2-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120789798
N'-methyl-4-phenoxy-N-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427728
2-(cyclopropylmethylamino)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119749575
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254642

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111157195) is ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N\C)NCC2(c3ccc(OCC)cc3)CCOCC2)CC1.I.
What is the InChIKey of ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is DEWODLDAMVHUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4.HI/c1-4-30-21-8-6-20(7-9-21)24(12-16-29-17-13-24)18-26-23(25-3)27-14-10-19(11-15-27)22(28)31-5-2;/h6-9,19H,4-5,10-18H2,1-3H3,(H,25,26);1H.
What are the key properties of ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111157195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).