2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine

C17H23N3O2S — CID 111816912

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(C)c2cccs2)cc1OC
InChIInChI=1S/C17H23N3O2S/c1-12(16-5-4-8-23-16)10-19-17(18)20-11-13-6-7-14(21-2)15(9-13)22-3/h4-9,12H,10-11H2,1-3H3,(H3,18,19,20)
InChIKeyWTHURWRYRXGBBN-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.97
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine (PubChem CID 111816912) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
PubChem CID111816912
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(C)c2cccs2)cc1OC
InChIInChI=1S/C17H23N3O2S/c1-12(16-5-4-8-23-16)10-19-17(18)20-11-13-6-7-14(21-2)15(9-13)22-3/h4-9,12H,10-11H2,1-3H3,(H3,18,19,20)
InChIKeyWTHURWRYRXGBBN-UHFFFAOYSA-N
XLogP2.97
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.97
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111813510
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823888
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethylguanidine;hydroiodide
CID 111202371
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803148

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine (CID 111816912) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine is COc1ccc(C/N=C(\N)NCC(C)c2cccs2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine?
The InChIKey is WTHURWRYRXGBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12(16-5-4-8-23-16)10-19-17(18)20-11-13-6-7-14(21-2)15(9-13)22-3/h4-9,12H,10-11H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine has a molecular weight of 333.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111816912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).