1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

C19H27N3O3S — CID 111999409

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N3O3S/c1-5-20-19(22-12-18-13(2)8-9-26-18)21-11-15(23)14-6-7-16(24-3)17(10-14)25-4/h6-10,15,23H,5,11-12H2,1-4H3,(H2,20,21,22)
InChIKeyFLNYGXDKJZHKPQ-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.86
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111999409) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111999409
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N3O3S/c1-5-20-19(22-12-18-13(2)8-9-26-18)21-11-15(23)14-6-7-16(24-3)17(10-14)25-4/h6-10,15,23H,5,11-12H2,1-4H3,(H2,20,21,22)
InChIKeyFLNYGXDKJZHKPQ-UHFFFAOYSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111999339
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999696
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111986622
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111981369
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111998306
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111757302
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899469
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901364

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111999409) is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCC(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is FLNYGXDKJZHKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-5-20-19(22-12-18-13(2)8-9-26-18)21-11-15(23)14-6-7-16(24-3)17(10-14)25-4/h6-10,15,23H,5,11-12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 377.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111999409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).