1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

C18H23ClF2N4O2 — CID 111991405

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H23ClF2N4O2/c1-18(2,3)14-9-23-15(27-14)10-25-17(22-4)24-8-11-7-12(19)5-6-13(11)26-16(20)21/h5-7,9,16H,8,10H2,1-4H3,(H2,22,24,25)
InChIKeyPTKQSHINYPPVGQ-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.09
Rot. Bonds6

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111991405) has the molecular formula C18H23ClF2N4O2 and a molecular weight of 400.86 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111991405
Molecular FormulaC18H23ClF2N4O2
Molecular Weight400.86 g/mol
Exact Mass400.15
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H23ClF2N4O2/c1-18(2,3)14-9-23-15(27-14)10-25-17(22-4)24-8-11-7-12(19)5-6-13(11)26-16(20)21/h5-7,9,16H,8,10H2,1-4H3,(H2,22,24,25)
InChIKeyPTKQSHINYPPVGQ-UHFFFAOYSA-N
XLogP4.09
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine 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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
CID 111592533
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111708513
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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111708677
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-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111985510
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111709145
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111595241
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111595510
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111708989

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 111991405) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is PTKQSHINYPPVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF2N4O2/c1-18(2,3)14-9-23-15(27-14)10-25-17(22-4)24-8-11-7-12(19)5-6-13(11)26-16(20)21/h5-7,9,16H,8,10H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 400.86 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111991405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).