1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide

C18H21ClF2IN3O2 — CID 111131974

IUPAC1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C18H20ClF2N3O2.HI/c1-22-18(23-10-12-3-6-14(19)7-4-12)24-11-13-5-8-15(25-2)16(9-13)26-17(20)21;/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyWPDUYPZIQXVCPJ-UHFFFAOYSA-N
MW511.74 g/mol
LogP4.43
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111131974) has the molecular formula C18H21ClF2IN3O2 and a molecular weight of 511.74 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111131974
Molecular FormulaC18H21ClF2IN3O2
Molecular Weight511.74 g/mol
Exact Mass511.03
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C18H20ClF2N3O2.HI/c1-22-18(23-10-12-3-6-14(19)7-4-12)24-11-13-5-8-15(25-2)16(9-13)26-17(20)21;/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyWPDUYPZIQXVCPJ-UHFFFAOYSA-N
XLogP4.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.74
LogP ≤ 54.43
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'}

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Related Compounds

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411030
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-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948122
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692213
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967818
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394848
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide (CID 111131974) is 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1)NCc1ccc(OC)c(OC(F)F)c1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WPDUYPZIQXVCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O2.HI/c1-22-18(23-10-12-3-6-14(19)7-4-12)24-11-13-5-8-15(25-2)16(9-13)26-17(20)21;/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 511.74 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111131974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).