1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

C18H25N3OS — CID 111875803

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCC(OC)c2ccccc2)s1
InChIInChI=1S/C18H25N3OS/c1-4-15-10-11-16(23-15)12-20-18(19-2)21-13-17(22-3)14-8-6-5-7-9-14/h5-11,17H,4,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyGOWNTDGIZQFPGJ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.36
Rot. Bonds7

About 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (PubChem CID 111875803) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
PubChem CID111875803
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESCCc1ccc(CN/C(=N\C)NCC(OC)c2ccccc2)s1
InChIInChI=1S/C18H25N3OS/c1-4-15-10-11-16(23-15)12-20-18(19-2)21-13-17(22-3)14-8-6-5-7-9-14/h5-11,17H,4,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyGOWNTDGIZQFPGJ-UHFFFAOYSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342891
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111714014
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683452
1-[2-(diethylamino)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111956597
1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111131544
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111956759
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
1-(2-methoxy-2-phenylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216168
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111957039
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673983
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (CID 111875803) is 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is CCc1ccc(CN/C(=N\C)NCC(OC)c2ccccc2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The InChIKey is GOWNTDGIZQFPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-4-15-10-11-16(23-15)12-20-18(19-2)21-13-17(22-3)14-8-6-5-7-9-14/h5-11,17H,4,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine has a molecular weight of 331.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is sourced from PubChem (CID 111875803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).