1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C19H26F2N4O2 — CID 111674898

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccccc2OC(F)F)on1
InChIInChI=1S/C19H26F2N4O2/c1-4-13(5-2)16-10-15(27-25-16)12-24-19(22-3)23-11-14-8-6-7-9-17(14)26-18(20)21/h6-10,13,18H,4-5,11-12H2,1-3H3,(H2,22,23,24)
InChIKeyLSEQIHWSOWNGRC-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.04
Rot. Bonds9

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111674898) has the molecular formula C19H26F2N4O2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111674898
Molecular FormulaC19H26F2N4O2
Molecular Weight380.44 g/mol
Exact Mass380.20
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccccc2OC(F)F)on1
InChIInChI=1S/C19H26F2N4O2/c1-4-13(5-2)16-10-15(27-25-16)12-24-19(22-3)23-11-14-8-6-7-9-17(14)26-18(20)21/h6-10,13,18H,4-5,11-12H2,1-3H3,(H2,22,23,24)
InChIKeyLSEQIHWSOWNGRC-UHFFFAOYSA-N
XLogP4.04
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.04
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

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674870
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674869
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111674549
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676420
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675210
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111674975
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675248
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111584937
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584222

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111674898) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCC(CC)c1cc(CN/C(=N\C)NCc2ccccc2OC(F)F)on1.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is LSEQIHWSOWNGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O2/c1-4-13(5-2)16-10-15(27-25-16)12-24-19(22-3)23-11-14-8-6-7-9-17(14)26-18(20)21/h6-10,13,18H,4-5,11-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 380.44 g/mol, XLogP of 4.04, 9 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-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111674898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).