1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C17H20ClF2IN4O2 — CID 111708690

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCc1cccnc1OC.I
InChIInChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-9-11-4-3-7-22-15(11)25-2)24-10-12-8-13(18)5-6-14(12)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,23,24);1H
InChIKeyWXKOGPBEVFZZTL-UHFFFAOYSA-N
MW512.73 g/mol
LogP3.83
Rot. Bonds7

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111708690) has the molecular formula C17H20ClF2IN4O2 and a molecular weight of 512.73 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111708690
Molecular FormulaC17H20ClF2IN4O2
Molecular Weight512.73 g/mol
Exact Mass512.03
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCc1cccnc1OC.I
InChIInChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-9-11-4-3-7-22-15(11)25-2)24-10-12-8-13(18)5-6-14(12)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,23,24);1H
InChIKeyWXKOGPBEVFZZTL-UHFFFAOYSA-N
XLogP3.83
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.73
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708814
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111358229
1-[(2-fluorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111266766
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111708513
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111708677
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111708922
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111991405
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360086
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111708690) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(Cl)ccc1OC(F)F)NCc1cccnc1OC.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WXKOGPBEVFZZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-9-11-4-3-7-22-15(11)25-2)24-10-12-8-13(18)5-6-14(12)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.73 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111708690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).