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

C21H24N4O3 — CID 111553305

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1cccc(OC)c1OC
InChIInChI=1S/C21H24N4O3/c1-22-21(23-12-16-10-7-11-18(26-2)19(16)27-3)24-13-17-14-28-20(25-17)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyOYHHGDURYVLBST-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.22
Rot. Bonds7

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

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553305) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553305
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCc1cccc(OC)c1OC
InChIInChI=1S/C21H24N4O3/c1-22-21(23-12-16-10-7-11-18(26-2)19(16)27-3)24-13-17-14-28-20(25-17)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyOYHHGDURYVLBST-UHFFFAOYSA-N
XLogP3.22
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552412
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111980529
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552846
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111980770
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553406
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980814
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111216452
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111590730

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553305) is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1cccc(OC)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is OYHHGDURYVLBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-22-21(23-12-16-10-7-11-18(26-2)19(16)27-3)24-13-17-14-28-20(25-17)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 380.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).