1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide

C20H21F2IN4O3 — CID 111864667

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C20H20F2N4O3.HI/c1-23-20(25-12-13-6-2-5-9-16(13)29-19(21)22)24-10-11-26-17(27)14-7-3-4-8-15(14)18(26)28;/h2-9,19H,10-12H2,1H3,(H2,23,24,25);1H
InChIKeyTUAGYKGICLVTNB-UHFFFAOYSA-N
MW530.31 g/mol
LogP2.87
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111864667) has the molecular formula C20H21F2IN4O3 and a molecular weight of 530.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111864667
Molecular FormulaC20H21F2IN4O3
Molecular Weight530.31 g/mol
Exact Mass530.06
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C20H20F2N4O3.HI/c1-23-20(25-12-13-6-2-5-9-16(13)29-19(21)22)24-10-11-26-17(27)14-7-3-4-8-15(14)18(26)28;/h2-9,19H,10-12H2,1H3,(H2,23,24,25);1H
InChIKeyTUAGYKGICLVTNB-UHFFFAOYSA-N
XLogP2.87
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.31
LogP ≤ 52.87
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865043
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362950
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111864761
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851088
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111864667) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is TUAGYKGICLVTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3.HI/c1-23-20(25-12-13-6-2-5-9-16(13)29-19(21)22)24-10-11-26-17(27)14-7-3-4-8-15(14)18(26)28;/h2-9,19H,10-12H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 530.31 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111864667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).