1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C20H20F2N4O2 — CID 111552412

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H20F2N4O2/c1-23-20(24-11-15-9-5-6-10-17(15)28-19(21)22)25-12-16-13-27-18(26-16)14-7-3-2-4-8-14/h2-10,13,19H,11-12H2,1H3,(H2,23,24,25)
InChIKeyXNODVPGEXMSLPI-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.81
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552412) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552412
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H20F2N4O2/c1-23-20(24-11-15-9-5-6-10-17(15)28-19(21)22)25-12-16-13-27-18(26-16)14-7-3-2-4-8-14/h2-10,13,19H,11-12H2,1H3,(H2,23,24,25)
InChIKeyXNODVPGEXMSLPI-UHFFFAOYSA-N
XLogP3.81
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.81
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'}

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Related Compounds

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553182
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111980529
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553305
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980814
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111865016
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552846
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
CID 109406714
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552518
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552412) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is XNODVPGEXMSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-23-20(24-11-15-9-5-6-10-17(15)28-19(21)22)25-12-16-13-27-18(26-16)14-7-3-2-4-8-14/h2-10,13,19H,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 386.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).