1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

C21H32N4O2S — CID 111899469

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C21H32N4O2S/c1-7-22-21(23-13-17-10-8-15(2)28-17)24-14-18(25(3)4)16-9-11-19(26-5)20(12-16)27-6/h8-12,18H,7,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyJWPKTNZOONBGHY-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.43
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111899469) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111899469
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C21H32N4O2S/c1-7-22-21(23-13-17-10-8-15(2)28-17)24-14-18(25(3)4)16-9-11-19(26-5)20(12-16)27-6/h8-12,18H,7,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyJWPKTNZOONBGHY-UHFFFAOYSA-N
XLogP3.43
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901364
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111845564
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956237
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111878061
2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111903530
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953065
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709651
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111662121
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931827
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376005
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523549
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethylguanidine;hydroiodide
CID 111202371

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111899469) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCC(c1ccc(OC)c(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is JWPKTNZOONBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-7-22-21(23-13-17-10-8-15(2)28-17)24-14-18(25(3)4)16-9-11-19(26-5)20(12-16)27-6/h8-12,18H,7,13-14H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 404.58 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111899469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).