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

C19H28N4O3S — CID 111522544

IUPAC2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ncc(C)s1
InChIInChI=1S/C19H28N4O3S/c1-6-20-19(23-12-17-21-10-13(3)27-17)22-11-14-8-15(24-4)18(26-7-2)16(9-14)25-5/h8-10H,6-7,11-12H2,1-5H3,(H2,20,22,23)
InChIKeyHXGTWDVESAXLLG-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.12
Rot. Bonds9

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

2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111522544) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111522544
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ncc(C)s1
InChIInChI=1S/C19H28N4O3S/c1-6-20-19(23-12-17-21-10-13(3)27-17)22-11-14-8-15(24-4)18(26-7-2)16(9-14)25-5/h8-10H,6-7,11-12H2,1-5H3,(H2,20,22,23)
InChIKeyHXGTWDVESAXLLG-UHFFFAOYSA-N
XLogP3.12
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525504
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524651
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897524
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111524987
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522244
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523068
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163
1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111132478
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846767
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111522544) is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ncc(C)s1.
What is the InChIKey of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is HXGTWDVESAXLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-6-20-19(23-12-17-21-10-13(3)27-17)22-11-14-8-15(24-4)18(26-7-2)16(9-14)25-5/h8-10H,6-7,11-12H2,1-5H3,(H2,20,22,23).
What are the key properties of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 392.53 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111522544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).