ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C23H37IN4O3 — CID 110994312

IUPACethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(c2ccccc2OC)N2CCCC2)C1.I
InChIInChI=1S/C23H36N4O3.HI/c1-4-30-22(28)18-10-9-15-27(17-18)23(24-2)25-16-20(26-13-7-8-14-26)19-11-5-6-12-21(19)29-3;/h5-6,11-12,18,20H,4,7-10,13-17H2,1-3H3,(H,24,25);1H
InChIKeyIDZFPRNWGHTZEX-UHFFFAOYSA-N
MW544.48 g/mol
LogP3.30
Rot. Bonds7

About ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994312) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994312
Molecular FormulaC23H37IN4O3
Molecular Weight544.48 g/mol
Exact Mass544.19
IUPAC Nameethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(c2ccccc2OC)N2CCCC2)C1.I
InChIInChI=1S/C23H36N4O3.HI/c1-4-30-22(28)18-10-9-15-27(17-18)23(24-2)25-16-20(26-13-7-8-14-26)19-11-5-6-12-21(19)29-3;/h5-6,11-12,18,20H,4,7-10,13-17H2,1-3H3,(H,24,25);1H
InChIKeyIDZFPRNWGHTZEX-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 53.30
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 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164208
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737452
ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743091
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156514
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993108
ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995022

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994312) is ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCC(c2ccccc2OC)N2CCCC2)C1.I.
What is the InChIKey of ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is IDZFPRNWGHTZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-4-30-22(28)18-10-9-15-27(17-18)23(24-2)25-16-20(26-13-7-8-14-26)19-11-5-6-12-21(19)29-3;/h5-6,11-12,18,20H,4,7-10,13-17H2,1-3H3,(H,24,25);1H.
What are the key properties of ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).