1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C20H21F2IN4O — CID 111865011

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCc1cccc2cccnc12.I
InChIInChI=1S/C20H20F2N4O.HI/c1-23-20(25-12-15-6-2-3-10-17(15)27-19(21)22)26-13-16-8-4-7-14-9-5-11-24-18(14)16;/h2-11,19H,12-13H2,1H3,(H2,23,25,26);1H
InChIKeyFEEWQWYWIJWMMA-UHFFFAOYSA-N
MW498.32 g/mol
LogP4.32
Rot. Bonds6

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111865011) has the molecular formula C20H21F2IN4O and a molecular weight of 498.32 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111865011
Molecular FormulaC20H21F2IN4O
Molecular Weight498.32 g/mol
Exact Mass498.07
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCc1cccc2cccnc12.I
InChIInChI=1S/C20H20F2N4O.HI/c1-23-20(25-12-15-6-2-3-10-17(15)27-19(21)22)26-13-16-8-4-7-14-9-5-11-24-18(14)16;/h2-11,19H,12-13H2,1H3,(H2,23,25,26);1H
InChIKeyFEEWQWYWIJWMMA-UHFFFAOYSA-N
XLogP4.32
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.32
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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111866017
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111865016
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-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111865022
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111901821
1-amino-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 116510984
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111866400
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111865011) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccc1OC(F)F)NCc1cccc2cccnc12.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is FEEWQWYWIJWMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O.HI/c1-23-20(25-12-15-6-2-3-10-17(15)27-19(21)22)26-13-16-8-4-7-14-9-5-11-24-18(14)16;/h2-11,19H,12-13H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 498.32 g/mol, XLogP of 4.32, 6 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]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111865011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).