1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C17H29N3OS — CID 111344883

IUPAC1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCCCOc1ccc(CCN/C(=N/C)NCCSC)cc1
InChIInChI=1S/C17H29N3OS/c1-4-5-13-21-16-8-6-15(7-9-16)10-11-19-17(18-2)20-12-14-22-3/h6-9H,4-5,10-14H2,1-3H3,(H2,18,19,20)
InChIKeyRWEABZJJXHFICG-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.94
Rot. Bonds10

About 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111344883) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111344883
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCCCOc1ccc(CCN/C(=N/C)NCCSC)cc1
InChIInChI=1S/C17H29N3OS/c1-4-5-13-21-16-8-6-15(7-9-16)10-11-19-17(18-2)20-12-14-22-3/h6-9H,4-5,10-14H2,1-3H3,(H2,18,19,20)
InChIKeyRWEABZJJXHFICG-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111344939
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193974
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345179
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343921
1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111196648
2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111228051

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111344883) is 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is CCCCOc1ccc(CCN/C(=N/C)NCCSC)cc1.
What is the InChIKey of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is RWEABZJJXHFICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-4-5-13-21-16-8-6-15(7-9-16)10-11-19-17(18-2)20-12-14-22-3/h6-9H,4-5,10-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 323.51 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111344883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).