1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine

C17H23N3O2S — CID 111966555

IUPAC1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCOC)NCc1ccc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C17H23N3O2S/c1-18-17(19-10-11-21-2)20-12-15-8-9-16(23-15)13-4-6-14(22-3)7-5-13/h4-9H,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyVLQLBXQBGJYSTO-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.74
Rot. Bonds7

About 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine

1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine (PubChem CID 111966555) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
PubChem CID111966555
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCOC)NCc1ccc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C17H23N3O2S/c1-18-17(19-10-11-21-2)20-12-15-8-9-16(23-15)13-4-6-14(22-3)7-5-13/h4-9H,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyVLQLBXQBGJYSTO-UHFFFAOYSA-N
XLogP2.74
TPSA54.88 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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111967188
N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111967817
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410797
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111957520
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
1-(2-methoxyethyl)-3-[2-(4-methoxyphenoxy)propyl]-2-methylguanidine
CID 111544681
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590527
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
1-(2-methoxyethyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 110942824

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine (CID 111966555) is 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine is C/N=C(\NCCOC)NCc1ccc(-c2ccc(OC)cc2)s1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
The InChIKey is VLQLBXQBGJYSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-18-17(19-10-11-21-2)20-12-15-8-9-16(23-15)13-4-6-14(22-3)7-5-13/h4-9H,10-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine?
1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine has a molecular weight of 333.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111966555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).