1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C18H25N3O2S — CID 111259711

IUPAC1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2cccs2)cc1OC
InChIInChI=1S/C18H25N3O2S/c1-4-9-23-16-8-7-14(11-17(16)22-3)12-20-18(19-2)21-13-15-6-5-10-24-15/h5-8,10-11H,4,9,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyOVXQZOAYZMGVOA-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.41
Rot. Bonds8

About 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259711) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259711
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2cccs2)cc1OC
InChIInChI=1S/C18H25N3O2S/c1-4-9-23-16-8-7-14(11-17(16)22-3)12-20-18(19-2)21-13-15-6-5-10-24-15/h5-8,10-11H,4,9,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyOVXQZOAYZMGVOA-UHFFFAOYSA-N
XLogP3.41
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.41
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-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898021
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939285
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258705
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258704
1-[(3-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111876615
methyl 2-methoxy-5-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111259490
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111259711) is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is CCCOc1ccc(CN/C(=N/C)NCc2cccs2)cc1OC.
What is the InChIKey of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is OVXQZOAYZMGVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-9-23-16-8-7-14(11-17(16)22-3)12-20-18(19-2)21-13-15-6-5-10-24-15/h5-8,10-11H,4,9,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 347.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).