N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C24H36IN5O3 — CID 111775427

About N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111775427) has the molecular formula C24H36IN5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
• PubChem CID: 111775427
• Molecular Formula: C24H36IN5O3
• Molecular Weight: 569.49 g/mol
• Exact Mass: 569.19
• IUPAC Name: N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)c1occc1C)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C24H35N5O3.HI/c1-18-10-15-32-22(18)23(30)26-11-7-12-27-24(25-2)28-17-21(29-13-4-5-14-29)19-8-6-9-20(16-19)31-3;/h6,8-10,15-16,21H,4-5,7,11-14,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H
• InChIKey: SYOHCFUXYNBIBH-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111775427) is N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1occc1C)NCC(c1cccc(OC)c1)N1CCCC1.I.

What is the InChIKey of N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The InChIKey is SYOHCFUXYNBIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.HI/c1-18-10-15-32-22(18)23(30)26-11-7-12-27-24(25-2)28-17-21(29-13-4-5-14-29)19-8-6-9-20(16-19)31-3;/h6,8-10,15-16,21H,4-5,7,11-14,17H2,1-3H3,(H,26,30)(H2,25,27,28);1H.

What are the key properties of N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111775427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).