1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C22H32IN5O3 — CID 111202993

About 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111202993) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• PubChem CID: 111202993
• Molecular Formula: C22H32IN5O3
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
• SMILES: C/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C22H31N5O3.HI/c1-15(2)26-22(28)27-18-9-6-16(7-10-18)13-24-21(23-3)25-14-17-8-11-19(29-4)20(12-17)30-5;/h6-12,15H,13-14H2,1-5H3,(H2,23,24,25)(H2,26,27,28);1H
• InChIKey: XILQOBSNYTZMAA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 96.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The IUPAC name of 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111202993) is 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

What is the SMILES notation for 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The canonical SMILES for 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is C/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

The InChIKey is XILQOBSNYTZMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-15(2)26-22(28)27-18-9-6-16(7-10-18)13-24-21(23-3)25-14-17-8-11-19(29-4)20(12-17)30-5;/h6-12,15H,13-14H2,1-5H3,(H2,23,24,25)(H2,26,27,28);1H.

What are the key properties of 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?

1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111202993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).