1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C17H23FN4O2 — CID 111678594

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2/c1-11(23-15-7-5-14(18)6-8-15)9-20-17(19-4)21-10-16-22-12(2)13(3)24-16/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21)
InChIKeyKELNJOIZLBHQBT-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.56
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111678594) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111678594
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2/c1-11(23-15-7-5-14(18)6-8-15)9-20-17(19-4)21-10-16-22-12(2)13(3)24-16/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21)
InChIKeyKELNJOIZLBHQBT-UHFFFAOYSA-N
XLogP2.56
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.56
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 109430696
2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109430839
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109431758
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111714401
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 109431766
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111985966
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109428513
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111677660
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111678594) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(\NCc1nc(C)c(C)o1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is KELNJOIZLBHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-11(23-15-7-5-14(18)6-8-15)9-20-17(19-4)21-10-16-22-12(2)13(3)24-16/h5-8,11H,9-10H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 334.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111678594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).