methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C23H32IN5O4 — CID 111925528

About methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111925528) has the molecular formula C23H32IN5O4 and a molecular weight of 569.44 g/mol. Its IUPAC name is methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
• PubChem CID: 111925528
• Molecular Formula: C23H32IN5O4
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.15
• IUPAC Name: methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCc1ccc(NC(=O)OC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C23H31N5O4.HI/c1-24-22(25-14-16-5-7-17(8-6-16)27-23(29)32-4)26-18-9-10-28(15-18)19-11-20(30-2)13-21(12-19)31-3;/h5-8,11-13,18H,9-10,14-15H2,1-4H3,(H,27,29)(H2,24,25,26);1H
• InChIKey: UOWMTTVCAAIYQO-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 96.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The IUPAC name of methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111925528) is methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

What is the SMILES notation for methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The canonical SMILES for methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(\NCc1ccc(NC(=O)OC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The InChIKey is UOWMTTVCAAIYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4.HI/c1-24-22(25-14-16-5-7-17(8-6-16)27-23(29)32-4)26-18-9-10-28(15-18)19-11-20(30-2)13-21(12-19)31-3;/h5-8,11-13,18H,9-10,14-15H2,1-4H3,(H,27,29)(H2,24,25,26);1H.

What are the key properties of methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111925528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).