2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide

C20H29BrIN3O — CID 109393191

About 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 109393191) has the molecular formula C20H29BrIN3O and a molecular weight of 534.28 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109393191
• Molecular Formula: C20H29BrIN3O
• Molecular Weight: 534.28 g/mol
• Exact Mass: 533.05
• IUPAC Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCC1=CCOCC1.I
• InChI: InChI=1S/C20H28BrN3O.HI/c1-2-22-19(23-11-6-16-7-12-25-13-8-16)24-15-20(9-10-20)17-4-3-5-18(21)14-17;/h3-5,7,14H,2,6,8-13,15H2,1H3,(H2,22,23,24);1H
• InChIKey: RWGFCHRQFHFKRM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.28
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 109393191) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCC1=CCOCC1.I.

What is the InChIKey of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is RWGFCHRQFHFKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O.HI/c1-2-22-19(23-11-6-16-7-12-25-13-8-16)24-15-20(9-10-20)17-4-3-5-18(21)14-17;/h3-5,7,14H,2,6,8-13,15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide?

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 534.28 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109393191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).