methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C21H26BrIN4O2 — CID 111572684

About methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111572684) has the molecular formula C21H26BrIN4O2 and a molecular weight of 573.27 g/mol. Its IUPAC name is methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
• PubChem CID: 111572684
• Molecular Formula: C21H26BrIN4O2
• Molecular Weight: 573.27 g/mol
• Exact Mass: 572.03
• IUPAC Name: methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCc1ccc(NC(=O)OC)cc1)NCC1(c2cccc(Br)c2)CC1.I
• InChI: InChI=1S/C21H25BrN4O2.HI/c1-23-19(24-13-15-6-8-18(9-7-15)26-20(27)28-2)25-14-21(10-11-21)16-4-3-5-17(22)12-16;/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: WZZQGZKBKSVWBV-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.27
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The IUPAC name of methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111572684) is methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

What is the SMILES notation for methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The canonical SMILES for methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(\NCc1ccc(NC(=O)OC)cc1)NCC1(c2cccc(Br)c2)CC1.I.

What is the InChIKey of methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

The InChIKey is WZZQGZKBKSVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2.HI/c1-23-19(24-13-15-6-8-18(9-7-15)26-20(27)28-2)25-14-21(10-11-21)16-4-3-5-17(22)12-16;/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?

methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 573.27 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111572684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).