2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H23BrF2IN3O2 — CID 111234536

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NC(C)COC.I
InChIInChI=1S/C15H22BrF2N3O2.HI/c1-4-19-15(21-10(2)9-22-3)20-8-11-7-12(16)5-6-13(11)23-14(17)18;/h5-7,10,14H,4,8-9H2,1-3H3,(H2,19,20,21);1H
InChIKeyJIUJZPXZXWKOTM-UHFFFAOYSA-N
MW522.17 g/mol
LogP3.76
Rot. Bonds8

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111234536) has the molecular formula C15H23BrF2IN3O2 and a molecular weight of 522.17 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111234536
Molecular FormulaC15H23BrF2IN3O2
Molecular Weight522.17 g/mol
Exact Mass521.00
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NC(C)COC.I
InChIInChI=1S/C15H22BrF2N3O2.HI/c1-4-19-15(21-10(2)9-22-3)20-8-11-7-12(16)5-6-13(11)23-14(17)18;/h5-7,10,14H,4,8-9H2,1-3H3,(H2,19,20,21);1H
InChIKeyJIUJZPXZXWKOTM-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.17
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221990
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111869834
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235951
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955864
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940871
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110944963
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111234536) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NC(C)COC.I.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is JIUJZPXZXWKOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2N3O2.HI/c1-4-19-15(21-10(2)9-22-3)20-8-11-7-12(16)5-6-13(11)23-14(17)18;/h5-7,10,14H,4,8-9H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 522.17 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111234536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).