2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C19H30BrIN4O — CID 111649851

About 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111649851) has the molecular formula C19H30BrIN4O and a molecular weight of 537.28 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111649851
• Molecular Formula: C19H30BrIN4O
• Molecular Weight: 537.28 g/mol
• Exact Mass: 536.06
• IUPAC Name: 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccccc2Br)CC1)NCCN1CCOCC1.I
• InChI: InChI=1S/C19H29BrN4O.HI/c1-2-21-18(22-9-10-24-11-13-25-14-12-24)23-15-19(7-8-19)16-5-3-4-6-17(16)20;/h3-6H,2,7-15H2,1H3,(H2,21,22,23);1H
• InChIKey: JCBGGKLIIFEXSJ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.28
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
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 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111649851) is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2Br)CC1)NCCN1CCOCC1.I.

What is the InChIKey of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is JCBGGKLIIFEXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O.HI/c1-2-21-18(22-9-10-24-11-13-25-14-12-24)23-15-19(7-8-19)16-5-3-4-6-17(16)20;/h3-6H,2,7-15H2,1H3,(H2,21,22,23);1H.

What are the key properties of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 537.28 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111649851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).