2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

C16H25BrF2IN3O2 — CID 111221990

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCCCOCC.I
InChIInChI=1S/C16H24BrF2N3O2.HI/c1-3-20-16(21-8-5-9-23-4-2)22-11-12-10-13(17)6-7-14(12)24-15(18)19;/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H2,20,21,22);1H
InChIKeyHABSFXBXXWOJBU-UHFFFAOYSA-N
MW536.20 g/mol
LogP4.15
Rot. Bonds10

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111221990) has the molecular formula C16H25BrF2IN3O2 and a molecular weight of 536.20 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111221990
Molecular FormulaC16H25BrF2IN3O2
Molecular Weight536.20 g/mol
Exact Mass535.01
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCCCOCC.I
InChIInChI=1S/C16H24BrF2N3O2.HI/c1-3-20-16(21-8-5-9-23-4-2)22-11-12-10-13(17)6-7-14(12)24-15(18)19;/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H2,20,21,22);1H
InChIKeyHABSFXBXXWOJBU-UHFFFAOYSA-N
XLogP4.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.20
LogP ≤ 54.15
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

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223461
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111869834
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111782670
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
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-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058958
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364859
2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 111239667
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (CID 111221990) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCCCOCC.I.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is HABSFXBXXWOJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrF2N3O2.HI/c1-3-20-16(21-8-5-9-23-4-2)22-11-12-10-13(17)6-7-14(12)24-15(18)19;/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 536.20 g/mol, XLogP of 4.15, 10 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-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111221990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).