1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine

C20H28N4OS — CID 111532125

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC2(c3ccccc3OC)CC2)s1
InChIInChI=1S/C20H28N4OS/c1-4-15-13-23-18(26-15)9-12-22-19(21-2)24-14-20(10-11-20)16-7-5-6-8-17(16)25-3/h5-8,13H,4,9-12,14H2,1-3H3,(H2,21,22,24)
InChIKeyXLVHQMMSQREGQW-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.15
Rot. Bonds8

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 111532125) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID111532125
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC2(c3ccccc3OC)CC2)s1
InChIInChI=1S/C20H28N4OS/c1-4-15-13-23-18(26-15)9-12-22-19(21-2)24-14-20(10-11-20)16-7-5-6-8-17(16)25-3/h5-8,13H,4,9-12,14H2,1-3H3,(H2,21,22,24)
InChIKeyXLVHQMMSQREGQW-UHFFFAOYSA-N
XLogP3.15
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111532025
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111533108
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111532227
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534641
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111509738
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-naphthalen-1-ylethyl)guanidine
CID 111532979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine (CID 111532125) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine is CCc1cnc(CCN/C(=N\C)NCC2(c3ccccc3OC)CC2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is XLVHQMMSQREGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-15-13-23-18(26-15)9-12-22-19(21-2)24-14-20(10-11-20)16-7-5-6-8-17(16)25-3/h5-8,13H,4,9-12,14H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 372.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111532125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).