1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C22H31F2IN4O3 — CID 111288276

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H30F2N4O3.HI/c1-16-4-9-20(30-16)19(28-10-12-29-13-11-28)14-26-22(25-2)27(3)15-17-5-7-18(8-6-17)31-21(23)24;/h4-9,19,21H,10-15H2,1-3H3,(H,25,26);1H
InChIKeyWRFMEJUJPVKWMR-UHFFFAOYSA-N
MW564.42 g/mol
LogP3.89
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111288276) has the molecular formula C22H31F2IN4O3 and a molecular weight of 564.42 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111288276
Molecular FormulaC22H31F2IN4O3
Molecular Weight564.42 g/mol
Exact Mass564.14
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H30F2N4O3.HI/c1-16-4-9-20(30-16)19(28-10-12-29-13-11-28)14-26-22(25-2)27(3)15-17-5-7-18(8-6-17)31-21(23)24;/h4-9,19,21H,10-15H2,1-3H3,(H,25,26);1H
InChIKeyWRFMEJUJPVKWMR-UHFFFAOYSA-N
XLogP3.89
TPSA62.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
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-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299216
1-[4-(difluoromethoxy)phenyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 86987370
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111272980
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111181346
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111865235
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288600
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287660
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288546
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-(4-methylphenoxy)propanamide
CID 51283112

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111288276) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is WRFMEJUJPVKWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O3.HI/c1-16-4-9-20(30-16)19(28-10-12-29-13-11-28)14-26-22(25-2)27(3)15-17-5-7-18(8-6-17)31-21(23)24;/h4-9,19,21H,10-15H2,1-3H3,(H,25,26);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 564.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111288276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).