1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C16H20ClF2N5O2 — CID 111709363

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C16H20ClF2N5O2/c1-10-23-14(26-24-10)4-3-7-21-16(20-2)22-9-11-8-12(17)5-6-13(11)25-15(18)19/h5-6,8,15H,3-4,7,9H2,1-2H3,(H2,20,21,22)
InChIKeyRLSKUWZVJYKGCO-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.93
Rot. Bonds8

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111709363) has the molecular formula C16H20ClF2N5O2 and a molecular weight of 387.82 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111709363
Molecular FormulaC16H20ClF2N5O2
Molecular Weight387.82 g/mol
Exact Mass387.13
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C16H20ClF2N5O2/c1-10-23-14(26-24-10)4-3-7-21-16(20-2)22-9-11-8-12(17)5-6-13(11)25-15(18)19/h5-6,8,15H,3-4,7,9H2,1-2H3,(H2,20,21,22)
InChIKeyRLSKUWZVJYKGCO-UHFFFAOYSA-N
XLogP2.93
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111197845
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111175329
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111854475
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111708873
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111708782
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111708513

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111709363) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C)no1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is RLSKUWZVJYKGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N5O2/c1-10-23-14(26-24-10)4-3-7-21-16(20-2)22-9-11-8-12(17)5-6-13(11)25-15(18)19/h5-6,8,15H,3-4,7,9H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 387.82 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111709363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).