1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine

C19H33N3O3S — CID 111439347

IUPAC1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)CSC
InChIInChI=1S/C19H33N3O3S/c1-5-25-12-6-11-20-18(22-14-19(2,23)15-26-4)21-13-16-7-9-17(24-3)10-8-16/h7-10,23H,5-6,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyJCFAPDNUTWXJPM-UHFFFAOYSA-N
MW383.56 g/mol
LogP2.27
Rot. Bonds12

About 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111439347) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111439347
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC Name1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)CSC
InChIInChI=1S/C19H33N3O3S/c1-5-25-12-6-11-20-18(22-14-19(2,23)15-26-4)21-13-16-7-9-17(24-3)10-8-16/h7-10,23H,5-6,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyJCFAPDNUTWXJPM-UHFFFAOYSA-N
XLogP2.27
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111478596
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111121589
1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111112009
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111336001
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111456348
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427093

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine (CID 111439347) is 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)CSC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is JCFAPDNUTWXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-5-25-12-6-11-20-18(22-14-19(2,23)15-26-4)21-13-16-7-9-17(24-3)10-8-16/h7-10,23H,5-6,11-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 383.56 g/mol, XLogP of 2.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111439347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).