1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

C16H25BrIN3O — CID 111894878

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCOCC)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C16H24BrN3O.HI/c1-3-18-16(19-9-10-21-4-2)20-15-11-14(15)12-5-7-13(17)8-6-12;/h5-8,14-15H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyDSFJNCPAXVGGHF-UHFFFAOYSA-N
MW482.20 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide

1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111894878) has the molecular formula C16H25BrIN3O and a molecular weight of 482.20 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
PubChem CID111894878
Molecular FormulaC16H25BrIN3O
Molecular Weight482.20 g/mol
Exact Mass481.02
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCOCC)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C16H24BrN3O.HI/c1-3-18-16(19-9-10-21-4-2)20-15-11-14(15)12-5-7-13(17)8-6-12;/h5-8,14-15H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyDSFJNCPAXVGGHF-UHFFFAOYSA-N
XLogP3.51
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.20
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110975421
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700184
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111773586
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
2-butyl-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111152146
1,2-diethyl-3-(2-phenylcyclopropyl)guanidine
CID 47091817
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015281
tert-butyl N-[2-[[ethylamino-[(2-phenylcyclopropyl)amino]methylidene]amino]ethyl]carbamate
CID 111884785
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
CID 110927984
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111961961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide (CID 111894878) is 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCOCC)NC1CC1c1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is DSFJNCPAXVGGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O.HI/c1-3-18-16(19-9-10-21-4-2)20-15-11-14(15)12-5-7-13(17)8-6-12;/h5-8,14-15H,3-4,9-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide?
1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 482.20 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111894878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).