1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C19H24F2IN3O — CID 111199745

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(OC(F)F)c1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-22-19(23-12-6-10-15-7-3-2-4-8-15)24-14-16-9-5-11-17(13-16)25-18(20)21;/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3,(H2,22,23,24);1H
InChIKeyPHSAYGBSZODDBP-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.20
Rot. Bonds8

About 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199745) has the molecular formula C19H24F2IN3O and a molecular weight of 475.32 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199745
Molecular FormulaC19H24F2IN3O
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(OC(F)F)c1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-22-19(23-12-6-10-15-7-3-2-4-8-15)24-14-16-9-5-11-17(13-16)25-18(20)21;/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3,(H2,22,23,24);1H
InChIKeyPHSAYGBSZODDBP-UHFFFAOYSA-N
XLogP4.20
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-(difluoromethoxy)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691933
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875934
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614297
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342496
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200025
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135575
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259508
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933880
2-methyl-1-pentyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111128890
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093344
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111199745) is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCc1cccc(OC(F)F)c1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is PHSAYGBSZODDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O.HI/c1-22-19(23-12-6-10-15-7-3-2-4-8-15)24-14-16-9-5-11-17(13-16)25-18(20)21;/h2-5,7-9,11,13,18H,6,10,12,14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 475.32 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).