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

C23H32IN3O4 — CID 111541551

IUPACmethyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/CCc2ccco2)NCCc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H31N3O4.HI/c1-28-20-7-5-18(6-8-20)9-13-24-23(25-14-10-21-4-3-17-30-21)26-15-11-19(12-16-26)22(27)29-2;/h3-8,17,19H,9-16H2,1-2H3,(H,24,25);1H
InChIKeyXTUBGYPLFLUBNT-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.52
Rot. Bonds8

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

methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111541551) has the molecular formula C23H32IN3O4 and a molecular weight of 541.43 g/mol. Its IUPAC name is methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111541551
Molecular FormulaC23H32IN3O4
Molecular Weight541.43 g/mol
Exact Mass541.14
IUPAC Namemethyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/CCc2ccco2)NCCc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H31N3O4.HI/c1-28-20-7-5-18(6-8-20)9-13-24-23(25-14-10-21-4-3-17-30-21)26-15-11-19(12-16-26)22(27)29-2;/h3-8,17,19H,9-16H2,1-2H3,(H,24,25);1H
InChIKeyXTUBGYPLFLUBNT-UHFFFAOYSA-N
XLogP3.52
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.52
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

N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492934
N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 110055435
methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 136924166
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252705
N'-[2-(furan-2-yl)ethyl]-4-(morpholine-4-carbonyl)-N-(2-phenylethyl)piperidine-1-carboximidamide
CID 110053616
N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111493012
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
4-(furan-2-carbonyl)-N'-[2-(furan-2-yl)ethyl]-N-(2-phenylethyl)piperazine-1-carboximidamide
CID 111539277
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111668725
N-[2-(furan-2-yl)ethyl]-4-(4-methoxyphenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110053443
N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111541433

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111541551) is methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is COC(=O)C1CCN(/C(=N/CCc2ccco2)NCCc2ccc(OC)cc2)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is XTUBGYPLFLUBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.HI/c1-28-20-7-5-18(6-8-20)9-13-24-23(25-14-10-21-4-3-17-30-21)26-15-11-19(12-16-26)22(27)29-2;/h3-8,17,19H,9-16H2,1-2H3,(H,24,25);1H.
What are the key properties of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111541551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).