1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

C17H21ClF2IN3O2 — CID 111984834

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C17H20ClF2N3O2.HI/c1-10-4-6-14(24-10)11(2)23-17(21-3)22-9-12-8-13(18)5-7-15(12)25-16(19)20;/h4-8,11,16H,9H2,1-3H3,(H2,21,22,23);1H
InChIKeyXUDLXMNVYJFFCF-UHFFFAOYSA-N
MW499.73 g/mol
LogP4.89
Rot. Bonds6

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111984834) has the molecular formula C17H21ClF2IN3O2 and a molecular weight of 499.73 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111984834
Molecular FormulaC17H21ClF2IN3O2
Molecular Weight499.73 g/mol
Exact Mass499.03
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)ccc1OC(F)F)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C17H20ClF2N3O2.HI/c1-10-4-6-14(24-10)11(2)23-17(21-3)22-9-12-8-13(18)5-7-15(12)25-16(19)20;/h4-8,11,16H,9H2,1-3H3,(H2,21,22,23);1H
InChIKeyXUDLXMNVYJFFCF-UHFFFAOYSA-N
XLogP4.89
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.73
LogP ≤ 54.89
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111991405
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111990083
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708690
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]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111708922
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-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111708788
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111709005

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (CID 111984834) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCc1cc(Cl)ccc1OC(F)F)NC(C)c1ccc(C)o1.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XUDLXMNVYJFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2.HI/c1-10-4-6-14(24-10)11(2)23-17(21-3)22-9-12-8-13(18)5-7-15(12)25-16(19)20;/h4-8,11,16H,9H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 499.73 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111984834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).