1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine

C18H26ClF2N3O3 — CID 111988927

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESC/N=C(\NCCCOC1CCOCC1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H26ClF2N3O3/c1-22-18(23-7-2-8-26-15-5-9-25-10-6-15)24-12-13-11-14(19)3-4-16(13)27-17(20)21/h3-4,11,15,17H,2,5-10,12H2,1H3,(H2,22,23,24)
InChIKeyBCBJYGXCYPQBHT-UHFFFAOYSA-N
MW405.87 g/mol
LogP3.19
Rot. Bonds9

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111988927) has the molecular formula C18H26ClF2N3O3 and a molecular weight of 405.87 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111988927
Molecular FormulaC18H26ClF2N3O3
Molecular Weight405.87 g/mol
Exact Mass405.16
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
SMILESC/N=C(\NCCCOC1CCOCC1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H26ClF2N3O3/c1-22-18(23-7-2-8-26-15-5-9-25-10-6-15)24-12-13-11-14(19)3-4-16(13)27-17(20)21/h3-4,11,15,17H,2,5-10,12H2,1H3,(H2,22,23,24)
InChIKeyBCBJYGXCYPQBHT-UHFFFAOYSA-N
XLogP3.19
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[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-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111709390
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111708782
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-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778
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-[(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]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111709363
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine (CID 111988927) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine is C/N=C(\NCCCOC1CCOCC1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is BCBJYGXCYPQBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF2N3O3/c1-22-18(23-7-2-8-26-15-5-9-25-10-6-15)24-12-13-11-14(19)3-4-16(13)27-17(20)21/h3-4,11,15,17H,2,5-10,12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 405.87 g/mol, XLogP of 3.19, 9 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]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111988927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).