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

C18H26N4O3 — CID 109428925

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2nc(C)c(C)o2)ccc1OC
InChIInChI=1S/C18H26N4O3/c1-6-24-16-9-14(7-8-15(16)23-5)10-20-18(19-4)21-11-17-22-12(2)13(3)25-17/h7-9H,6,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyQCRLBGBMVNKEQW-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.56
Rot. Bonds7

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 109428925) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID109428925
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2nc(C)c(C)o2)ccc1OC
InChIInChI=1S/C18H26N4O3/c1-6-24-16-9-14(7-8-15(16)23-5)10-20-18(19-4)21-11-17-22-12(2)13(3)25-17/h7-9H,6,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyQCRLBGBMVNKEQW-UHFFFAOYSA-N
XLogP2.56
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.56
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 109430323
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430749
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethoxy-4-methoxybenzamide
CID 87043362
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 109428335
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 111335906
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853568
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472049
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431227
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109432261

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine (CID 109428925) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine is CCOc1cc(CN/C(=N/C)NCc2nc(C)c(C)o2)ccc1OC.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is QCRLBGBMVNKEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-6-24-16-9-14(7-8-15(16)23-5)10-20-18(19-4)21-11-17-22-12(2)13(3)25-17/h7-9H,6,10-11H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 346.43 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109428925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).