1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C18H31N3O3S — CID 111626616

IUPAC1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCCSC
InChIInChI=1S/C18H31N3O3S/c1-6-19-18(20-9-7-8-10-25-5)21-13-14-11-15(22-2)17(24-4)16(12-14)23-3/h11-12H,6-10,13H2,1-5H3,(H2,19,20,21)
InChIKeyAZWCISYNQVYLEG-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.91
Rot. Bonds11

About 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111626616) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111626616
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCCSC
InChIInChI=1S/C18H31N3O3S/c1-6-19-18(20-9-7-8-10-25-5)21-13-14-11-15(22-2)17(24-4)16(12-14)23-3/h11-12H,6-10,13H2,1-5H3,(H2,19,20,21)
InChIKeyAZWCISYNQVYLEG-UHFFFAOYSA-N
XLogP2.91
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
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

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626817
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377350
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376808
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377998
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377774
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378087
N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111376848

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111626616) is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCCCSC.
What is the InChIKey of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is AZWCISYNQVYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-6-19-18(20-9-7-8-10-25-5)21-13-14-11-15(22-2)17(24-4)16(12-14)23-3/h11-12H,6-10,13H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 369.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111626616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).