1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C17H20ClF2IN4O2 — CID 111708814

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)n1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-10-13-4-3-5-15(24-13)25-2)22-9-11-8-12(18)6-7-14(11)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,22,23);1H
InChIKeyAKWNNTJCOZJXSZ-UHFFFAOYSA-N
MW512.73 g/mol
LogP3.83
Rot. Bonds7

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111708814) 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-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111708814
Molecular FormulaC17H20ClF2IN4O2
Molecular Weight512.73 g/mol
Exact Mass512.03
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)n1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-10-13-4-3-5-15(24-13)25-2)22-9-11-8-12(18)6-7-14(11)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,22,23);1H
InChIKeyAKWNNTJCOZJXSZ-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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111708814) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)n1)NCc1cc(Cl)ccc1OC(F)F.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AKWNNTJCOZJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2.HI/c1-21-17(23-10-13-4-3-5-15(24-13)25-2)22-9-11-8-12(18)6-7-14(11)26-16(19)20;/h3-8,16H,9-10H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-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-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111708814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).