ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C23H37IN4O3 — CID 111156514

IUPACethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2cccc(OC)c2)N2CCCC2)CC1.I
InChIInChI=1S/C23H36N4O3.HI/c1-4-30-22(28)18-10-14-27(15-11-18)23(24-2)25-17-21(26-12-5-6-13-26)19-8-7-9-20(16-19)29-3;/h7-9,16,18,21H,4-6,10-15,17H2,1-3H3,(H,24,25);1H
InChIKeySGSOYMAVQPBZAC-UHFFFAOYSA-N
MW544.48 g/mol
LogP3.30
Rot. Bonds7

About ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156514) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156514
Molecular FormulaC23H37IN4O3
Molecular Weight544.48 g/mol
Exact Mass544.19
IUPAC Nameethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(c2cccc(OC)c2)N2CCCC2)CC1.I
InChIInChI=1S/C23H36N4O3.HI/c1-4-30-22(28)18-10-14-27(15-11-18)23(24-2)25-17-21(26-12-5-6-13-26)19-8-7-9-20(16-19)29-3;/h7-9,16,18,21H,4-6,10-15,17H2,1-3H3,(H,24,25);1H
InChIKeySGSOYMAVQPBZAC-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

methyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252666
ethyl 4-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163798
ethyl 1-[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155235
ethyl 1-[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157375
methyl 1-[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253175
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994312
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
ethyl 1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxylate
CID 110675706
ethyl 1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157301
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156514) is ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCC(c2cccc(OC)c2)N2CCCC2)CC1.I.
What is the InChIKey of ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is SGSOYMAVQPBZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-4-30-22(28)18-10-14-27(15-11-18)23(24-2)25-17-21(26-12-5-6-13-26)19-8-7-9-20(16-19)29-3;/h7-9,16,18,21H,4-6,10-15,17H2,1-3H3,(H,24,25);1H.
What are the key properties of ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]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 ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).