1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C15H24F2IN3O2 — CID 111125593

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NC(C)C.I
InChIInChI=1S/C15H23F2N3O2.HI/c1-10(2)20-15(18-3)19-8-7-11-5-6-12(21-4)13(9-11)22-14(16)17;/h5-6,9-10,14H,7-8H2,1-4H3,(H2,18,19,20);1H
InChIKeyNZNLPEPHYNQMSF-UHFFFAOYSA-N
MW443.28 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125593) has the molecular formula C15H24F2IN3O2 and a molecular weight of 443.28 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125593
Molecular FormulaC15H24F2IN3O2
Molecular Weight443.28 g/mol
Exact Mass443.09
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NC(C)C.I
InChIInChI=1S/C15H23F2N3O2.HI/c1-10(2)20-15(18-3)19-8-7-11-5-6-12(21-4)13(9-11)22-14(16)17;/h5-6,9-10,14H,7-8H2,1-4H3,(H2,18,19,20);1H
InChIKeyNZNLPEPHYNQMSF-UHFFFAOYSA-N
XLogP3.03
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;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-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002153
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245472
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404338
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394848
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393530
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897928
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111125593) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NC(C)C.I.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is NZNLPEPHYNQMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O2.HI/c1-10(2)20-15(18-3)19-8-7-11-5-6-12(21-4)13(9-11)22-14(16)17;/h5-6,9-10,14H,7-8H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 443.28 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).