2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C21H34F2IN3O4 — CID 111647787

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCCCOCC1CCOC1.I
InChIInChI=1S/C21H33F2N3O4.HI/c1-3-24-21(25-9-5-10-27-14-17-8-11-28-15-17)26-13-16-6-7-18(30-20(22)23)19(12-16)29-4-2;/h6-7,12,17,20H,3-5,8-11,13-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyHQDHSEMEVGLJSH-UHFFFAOYSA-N
MW557.42 g/mol
LogP3.80
Rot. Bonds13

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111647787) has the molecular formula C21H34F2IN3O4 and a molecular weight of 557.42 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111647787
Molecular FormulaC21H34F2IN3O4
Molecular Weight557.42 g/mol
Exact Mass557.16
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCCCOCC1CCOC1.I
InChIInChI=1S/C21H33F2N3O4.HI/c1-3-24-21(25-9-5-10-27-14-17-8-11-28-15-17)26-13-16-6-7-18(30-20(22)23)19(12-16)29-4-2;/h6-7,12,17,20H,3-5,8-11,13-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyHQDHSEMEVGLJSH-UHFFFAOYSA-N
XLogP3.80
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646500
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645307
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645308
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642064
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111646472
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645833
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382118
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647341

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111647787) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCCCOCC1CCOC1.I.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HQDHSEMEVGLJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O4.HI/c1-3-24-21(25-9-5-10-27-14-17-8-11-28-15-17)26-13-16-6-7-18(30-20(22)23)19(12-16)29-4-2;/h6-7,12,17,20H,3-5,8-11,13-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 557.42 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111647787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).