1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

C18H28ClF2N3O3 — CID 111990083

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H28ClF2N3O3/c1-3-4-8-25-10-11-26-9-7-23-18(22-2)24-13-14-12-15(19)5-6-16(14)27-17(20)21/h5-6,12,17H,3-4,7-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyWFCSWMPZLHAPFE-UHFFFAOYSA-N
MW407.89 g/mol
LogP3.44
Rot. Bonds13

About 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111990083) has the molecular formula C18H28ClF2N3O3 and a molecular weight of 407.89 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111990083
Molecular FormulaC18H28ClF2N3O3
Molecular Weight407.89 g/mol
Exact Mass407.18
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H28ClF2N3O3/c1-3-4-8-25-10-11-26-9-7-23-18(22-2)24-13-14-12-15(19)5-6-16(14)27-17(20)21/h5-6,12,17H,3-4,7-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyWFCSWMPZLHAPFE-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.44
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]-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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223461
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111988927
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111709045
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111708767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 111990083) is 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is CCCCOCCOCCN/C(=N\C)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is WFCSWMPZLHAPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClF2N3O3/c1-3-4-8-25-10-11-26-9-7-23-18(22-2)24-13-14-12-15(19)5-6-16(14)27-17(20)21/h5-6,12,17H,3-4,7-11,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 407.89 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111990083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).