methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C23H37IN4O3 — CID 111255178

IUPACmethyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C23H36N4O3.HI/c1-4-24-23(27-15-11-18(12-16-27)22(28)30-3)25-17-20(26-13-7-8-14-26)19-9-5-6-10-21(19)29-2;/h5-6,9-10,18,20H,4,7-8,11-17H2,1-3H3,(H,24,25);1H
InChIKeyWGHQHEBVVWUFNJ-UHFFFAOYSA-N
MW544.48 g/mol
LogP3.30
Rot. Bonds7

About methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255178) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255178
Molecular FormulaC23H37IN4O3
Molecular Weight544.48 g/mol
Exact Mass544.19
IUPAC Namemethyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C23H36N4O3.HI/c1-4-24-23(27-15-11-18(12-16-27)22(28)30-3)25-17-20(26-13-7-8-14-26)19-9-5-6-10-21(19)29-2;/h5-6,9-10,18,20H,4,7-8,11-17H2,1-3H3,(H,24,25);1H
InChIKeyWGHQHEBVVWUFNJ-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

4-ethoxy-N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959170
4-ethoxy-N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide
CID 111959171
methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253176
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-1-carboximidamide
CID 111746631
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029037
1-cyclopropyl-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110987955
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927473
ethyl 1-[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157442
methyl 1-[N'-[2-(2-ethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254846
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111322450
methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252103

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255178) is methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is WGHQHEBVVWUFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-4-24-23(27-15-11-18(12-16-27)22(28)30-3)25-17-20(26-13-7-8-14-26)19-9-5-6-10-21(19)29-2;/h5-6,9-10,18,20H,4,7-8,11-17H2,1-3H3,(H,24,25);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-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 methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).