1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H26F2IN3O3 — CID 111217058

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccccc2OC)ccc1OC(F)F.I
InChIInChI=1S/C20H25F2N3O3.HI/c1-4-27-18-11-14(9-10-17(18)28-19(21)22)12-24-20(23-2)25-13-15-7-5-6-8-16(15)26-3;/h5-11,19H,4,12-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyPGNPVOGXUUROST-UHFFFAOYSA-N
MW521.35 g/mol
LogP4.18
Rot. Bonds9

About 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111217058) has the molecular formula C20H26F2IN3O3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111217058
Molecular FormulaC20H26F2IN3O3
Molecular Weight521.35 g/mol
Exact Mass521.10
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccccc2OC)ccc1OC(F)F.I
InChIInChI=1S/C20H25F2N3O3.HI/c1-4-27-18-11-14(9-10-17(18)28-19(21)22)12-24-20(23-2)25-13-15-7-5-6-8-16(15)26-3;/h5-11,19H,4,12-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyPGNPVOGXUUROST-UHFFFAOYSA-N
XLogP4.18
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250598
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852153
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864704
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229940
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605227
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709587

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111217058) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCc2ccccc2OC)ccc1OC(F)F.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PGNPVOGXUUROST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3.HI/c1-4-27-18-11-14(9-10-17(18)28-19(21)22)12-24-20(23-2)25-13-15-7-5-6-8-16(15)26-3;/h5-11,19H,4,12-13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.35 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111217058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).