1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

C14H22F2IN3O2 — CID 110976476

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C14H21F2N3O2.HI/c1-17-14(18-8-5-9-20-2)19-10-11-6-3-4-7-12(11)21-13(15)16;/h3-4,6-7,13H,5,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyMMBFWLJRQKVEQJ-UHFFFAOYSA-N
MW429.25 g/mol
LogP2.61
Rot. Bonds8

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 110976476) has the molecular formula C14H22F2IN3O2 and a molecular weight of 429.25 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID110976476
Molecular FormulaC14H22F2IN3O2
Molecular Weight429.25 g/mol
Exact Mass429.07
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C14H21F2N3O2.HI/c1-17-14(18-8-5-9-20-2)19-10-11-6-3-4-7-12(11)21-13(15)16;/h3-4,6-7,13H,5,8-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyMMBFWLJRQKVEQJ-UHFFFAOYSA-N
XLogP2.61
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111866444
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973174

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (CID 110976476) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is MMBFWLJRQKVEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2.HI/c1-17-14(18-8-5-9-20-2)19-10-11-6-3-4-7-12(11)21-13(15)16;/h3-4,6-7,13H,5,8-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 429.25 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110976476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).