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

C19H28N4O2S — CID 111241661

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H28N4O2S/c1-14-22-16(13-26-14)8-10-21-19(20-2)23(3)11-9-15-6-7-17(24-4)18(12-15)25-5/h6-7,12-13H,8-11H2,1-5H3,(H,20,21)
InChIKeyRUKIBKNNNNMDRJ-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.76
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111241661) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111241661
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H28N4O2S/c1-14-22-16(13-26-14)8-10-21-19(20-2)23(3)11-9-15-6-7-17(24-4)18(12-15)25-5/h6-7,12-13H,8-11H2,1-5H3,(H,20,21)
InChIKeyRUKIBKNNNNMDRJ-UHFFFAOYSA-N
XLogP2.76
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
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)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111241476
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111041298
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
3-[(5-bromothiophen-2-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111241217
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111241350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111241661) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is RUKIBKNNNNMDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-14-22-16(13-26-14)8-10-21-19(20-2)23(3)11-9-15-6-7-17(24-4)18(12-15)25-5/h6-7,12-13H,8-11H2,1-5H3,(H,20,21).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 376.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111241661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).