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

C20H33BrIN3O2 — CID 111649969

IUPAC2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCCCOCCOC.I
InChIInChI=1S/C20H32BrN3O2.HI/c1-3-22-19(23-12-6-7-13-26-15-14-25-2)24-16-20(10-11-20)17-8-4-5-9-18(17)21;/h4-5,8-9H,3,6-7,10-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySJQFHRADFDCKRY-UHFFFAOYSA-N
MW554.31 g/mol
LogP4.10
Rot. Bonds12

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

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111649969) has the molecular formula C20H33BrIN3O2 and a molecular weight of 554.31 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID111649969
Molecular FormulaC20H33BrIN3O2
Molecular Weight554.31 g/mol
Exact Mass553.08
IUPAC Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCCCOCCOC.I
InChIInChI=1S/C20H32BrN3O2.HI/c1-3-22-19(23-12-6-7-13-26-15-14-25-2)24-16-20(10-11-20)17-8-4-5-9-18(17)21;/h4-5,8-9H,3,6-7,10-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySJQFHRADFDCKRY-UHFFFAOYSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.31
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111986469
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557223
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110975350
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111693731
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407022
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111638861
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111649898
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111649851

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111649969) is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2Br)CC1)NCCCCOCCOC.I.
What is the InChIKey of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is SJQFHRADFDCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN3O2.HI/c1-3-22-19(23-12-6-7-13-26-15-14-25-2)24-16-20(10-11-20)17-8-4-5-9-18(17)21;/h4-5,8-9H,3,6-7,10-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 554.31 g/mol, XLogP of 4.10, 12 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-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111649969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).