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

C20H32F2IN3O4 — CID 111645307

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCCCOCC2CCOC2)ccc1OC(F)F.I
InChIInChI=1S/C20H31F2N3O4.HI/c1-3-28-18-11-15(5-6-17(18)29-19(21)22)12-25-20(23-2)24-8-4-9-26-13-16-7-10-27-14-16;/h5-6,11,16,19H,3-4,7-10,12-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyQPKPVJYHNKZWQG-UHFFFAOYSA-N
MW543.39 g/mol
LogP3.41
Rot. Bonds12

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

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111645307) has the molecular formula C20H32F2IN3O4 and a molecular weight of 543.39 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111645307
Molecular FormulaC20H32F2IN3O4
Molecular Weight543.39 g/mol
Exact Mass543.14
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCCCOCC2CCOC2)ccc1OC(F)F.I
InChIInChI=1S/C20H31F2N3O4.HI/c1-3-28-18-11-15(5-6-17(18)29-19(21)22)12-25-20(23-2)24-8-4-9-26-13-16-7-10-27-14-16;/h5-6,11,16,19H,3-4,7-10,12-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyQPKPVJYHNKZWQG-UHFFFAOYSA-N
XLogP3.41
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 53.41
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

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645308
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642064
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647787
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644173
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646580
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646959
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971215
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111645627
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111646662
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648403

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111645307) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCCCOCC2CCOC2)ccc1OC(F)F.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is QPKPVJYHNKZWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O4.HI/c1-3-28-18-11-15(5-6-17(18)29-19(21)22)12-25-20(23-2)24-8-4-9-26-13-16-7-10-27-14-16;/h5-6,11,16,19H,3-4,7-10,12-14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 543.39 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111645307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).