1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

C17H24N4O2S — CID 111817260

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCc2ncc(C)s2)cc1OC
InChIInChI=1S/C17H24N4O2S/c1-12-11-21-16(24-12)7-9-20-17(18)19-8-6-13-4-5-14(22-2)15(10-13)23-3/h4-5,10-11H,6-9H2,1-3H3,(H3,18,19,20)
InChIKeyZHOCOMZMNNFURD-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.16
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 111817260) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID111817260
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCc2ncc(C)s2)cc1OC
InChIInChI=1S/C17H24N4O2S/c1-12-11-21-16(24-12)7-9-20-17(18)19-8-6-13-4-5-14(22-2)15(10-13)23-3/h4-5,10-11H,6-9H2,1-3H3,(H3,18,19,20)
InChIKeyZHOCOMZMNNFURD-UHFFFAOYSA-N
XLogP2.16
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
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-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817273
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111041298
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
3,4-dimethoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110739313
1-(3,4-dimethylphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817236
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 111817260) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CCc2ncc(C)s2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is ZHOCOMZMNNFURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12-11-21-16(24-12)7-9-20-17(18)19-8-6-13-4-5-14(22-2)15(10-13)23-3/h4-5,10-11H,6-9H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 348.47 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]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 111817260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).