1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

C18H27F2N3O4S — CID 109494821

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H27F2N3O4S/c1-3-21-17(23-11-18(8-9-18)12-28(2,25)26)22-10-15(24)13-4-6-14(7-5-13)27-16(19)20/h4-7,15-16,24H,3,8-12H2,1-2H3,(H2,21,22,23)
InChIKeyRXZYFSCKGATSBR-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.70
Rot. Bonds10

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (PubChem CID 109494821) has the molecular formula C18H27F2N3O4S and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
PubChem CID109494821
Molecular FormulaC18H27F2N3O4S
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H27F2N3O4S/c1-3-21-17(23-11-18(8-9-18)12-28(2,25)26)22-10-15(24)13-4-6-14(7-5-13)27-16(19)20/h4-7,15-16,24H,3,8-12H2,1-2H3,(H2,21,22,23)
InChIKeyRXZYFSCKGATSBR-UHFFFAOYSA-N
XLogP1.70
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109495755
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethylguanidine
CID 109495757
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
CID 109495485
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109494477
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109475501
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109495648
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (CID 109494821) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is CCN/C(=N\CC1(CS(C)(=O)=O)CC1)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The InChIKey is RXZYFSCKGATSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O4S/c1-3-21-17(23-11-18(8-9-18)12-28(2,25)26)22-10-15(24)13-4-6-14(7-5-13)27-16(19)20/h4-7,15-16,24H,3,8-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine has a molecular weight of 419.49 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 109494821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).