1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

C20H31F2IN4O3 — CID 111865217

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(C1CCOC1)N1CCOCC1.I
InChIInChI=1S/C20H30F2N4O3.HI/c1-23-20(24-12-15-4-2-3-5-18(15)29-19(21)22)25-13-17(16-6-9-28-14-16)26-7-10-27-11-8-26;/h2-5,16-17,19H,6-14H2,1H3,(H2,23,24,25);1H
InChIKeyMYSCOFPVOAXUSH-UHFFFAOYSA-N
MW540.39 g/mol
LogP2.31
Rot. Bonds8

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111865217) has the molecular formula C20H31F2IN4O3 and a molecular weight of 540.39 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111865217
Molecular FormulaC20H31F2IN4O3
Molecular Weight540.39 g/mol
Exact Mass540.14
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(C1CCOC1)N1CCOCC1.I
InChIInChI=1S/C20H30F2N4O3.HI/c1-23-20(24-12-15-4-2-3-5-18(15)29-19(21)22)25-13-17(16-6-9-28-14-16)26-7-10-27-11-8-26;/h2-5,16-17,19H,6-14H2,1H3,(H2,23,24,25);1H
InChIKeyMYSCOFPVOAXUSH-UHFFFAOYSA-N
XLogP2.31
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111865488
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111865235
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111865543
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326635
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865723
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine
CID 111288827
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004328
2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111937506
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111399760

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (CID 111865217) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(F)F)NCC(C1CCOC1)N1CCOCC1.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MYSCOFPVOAXUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O3.HI/c1-23-20(24-12-15-4-2-3-5-18(15)29-19(21)22)25-13-17(16-6-9-28-14-16)26-7-10-27-11-8-26;/h2-5,16-17,19H,6-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 540.39 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111865217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).