1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C24H32F2IN3O3 — CID 111288546

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C24H31F2N3O3.HI/c1-27-23(29(2)16-18-4-8-21(9-5-18)32-22(25)26)28-17-24(12-14-31-15-13-24)19-6-10-20(30-3)11-7-19;/h4-11,22H,12-17H2,1-3H3,(H,27,28);1H
InChIKeyCURFJDOGPLIJSZ-UHFFFAOYSA-N
MW575.44 g/mol
LogP4.67
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111288546) has the molecular formula C24H32F2IN3O3 and a molecular weight of 575.44 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111288546
Molecular FormulaC24H32F2IN3O3
Molecular Weight575.44 g/mol
Exact Mass575.15
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C24H31F2N3O3.HI/c1-27-23(29(2)16-18-4-8-21(9-5-18)32-22(25)26)28-17-24(12-14-31-15-13-24)19-6-10-20(30-3)11-7-19;/h4-11,22H,12-17H2,1-3H3,(H,27,28);1H
InChIKeyCURFJDOGPLIJSZ-UHFFFAOYSA-N
XLogP4.67
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
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)phenyl]methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287660
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271519
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317
3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274576
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271222
3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271356
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine
CID 111307864

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111288546) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is CURFJDOGPLIJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O3.HI/c1-27-23(29(2)16-18-4-8-21(9-5-18)32-22(25)26)28-17-24(12-14-31-15-13-24)19-6-10-20(30-3)11-7-19;/h4-11,22H,12-17H2,1-3H3,(H,27,28);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 575.44 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111288546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).