1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine

C18H26N4O3 — CID 111782464

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
SMILESCCc1cc(CN/C(=N\C)NCCc2ccc(OC)c(OC)c2)on1
InChIInChI=1S/C18H26N4O3/c1-5-14-11-15(25-22-14)12-21-18(19-2)20-9-8-13-6-7-16(23-3)17(10-13)24-4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,19,20,21)
InChIKeyXPFGZANNLBYATB-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.16
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine (PubChem CID 111782464) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
PubChem CID111782464
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
SMILESCCc1cc(CN/C(=N\C)NCCc2ccc(OC)c(OC)c2)on1
InChIInChI=1S/C18H26N4O3/c1-5-14-11-15(25-22-14)12-21-18(19-2)20-9-8-13-6-7-16(23-3)17(10-13)24-4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,19,20,21)
InChIKeyXPFGZANNLBYATB-UHFFFAOYSA-N
XLogP2.16
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.16
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-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111785211
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111213857
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111763107
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554173
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111621153
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111213938
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine (CID 111782464) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine is CCc1cc(CN/C(=N\C)NCCc2ccc(OC)c(OC)c2)on1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine?
The InChIKey is XPFGZANNLBYATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-5-14-11-15(25-22-14)12-21-18(19-2)20-9-8-13-6-7-16(23-3)17(10-13)24-4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine has a molecular weight of 346.43 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111782464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).