1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

C19H27F2IN4O2 — CID 111288600

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C19H26F2N4O2.HI/c1-22-19(23-12-16(24(2)3)17-6-5-11-26-17)25(4)13-14-7-9-15(10-8-14)27-18(20)21;/h5-11,16,18H,12-13H2,1-4H3,(H,22,23);1H
InChIKeyRMJDBYPKRLFJTG-UHFFFAOYSA-N
MW508.35 g/mol
LogP3.81
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111288600) has the molecular formula C19H27F2IN4O2 and a molecular weight of 508.35 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111288600
Molecular FormulaC19H27F2IN4O2
Molecular Weight508.35 g/mol
Exact Mass508.11
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C19H26F2N4O2.HI/c1-22-19(23-12-16(24(2)3)17-6-5-11-26-17)25(4)13-14-7-9-15(10-8-14)27-18(20)21;/h5-11,16,18H,12-13H2,1-4H3,(H,22,23);1H
InChIKeyRMJDBYPKRLFJTG-UHFFFAOYSA-N
XLogP3.81
TPSA53.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.35
LogP ≤ 53.81
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-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111305885
1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111276276
3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282531
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111288369
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241858
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111288600) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC(c1ccco1)N(C)C)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is RMJDBYPKRLFJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O2.HI/c1-22-19(23-12-16(24(2)3)17-6-5-11-26-17)25(4)13-14-7-9-15(10-8-14)27-18(20)21;/h5-11,16,18H,12-13H2,1-4H3,(H,22,23);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 508.35 g/mol, XLogP of 3.81, 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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111288600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).