1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C18H25N3O3S — CID 111258705

IUPAC1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCc2cccs2)cc1OC
InChIInChI=1S/C18H25N3O3S/c1-5-24-17-15(22-3)9-13(10-16(17)23-4)11-20-18(19-2)21-12-14-7-6-8-25-14/h6-10H,5,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyAFNGNMBLLQOXAJ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.03
Rot. Bonds8

About 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258705) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258705
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCc2cccs2)cc1OC
InChIInChI=1S/C18H25N3O3S/c1-5-24-17-15(22-3)9-13(10-16(17)23-4)11-20-18(19-2)21-12-14-7-6-8-25-14/h6-10H,5,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyAFNGNMBLLQOXAJ-UHFFFAOYSA-N
XLogP3.03
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.03
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-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258704
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259512
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259711
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674448
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553406
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853264
methyl 2-methoxy-5-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111259490

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111258705) is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is CCOc1c(OC)cc(CN/C(=N/C)NCc2cccs2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is AFNGNMBLLQOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-5-24-17-15(22-3)9-13(10-16(17)23-4)11-20-18(19-2)21-12-14-7-6-8-25-14/h6-10H,5,11-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 363.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).