1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C19H28N4OS — CID 111832995

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCc1nc(CN/C(=N\C)NCCCOC(C)c2ccccc2)cs1
InChIInChI=1S/C19H28N4OS/c1-4-18-23-17(14-25-18)13-22-19(20-3)21-11-8-12-24-15(2)16-9-6-5-7-10-16/h5-7,9-10,14-15H,4,8,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyNJEIKNGVDXZFSP-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.54
Rot. Bonds9

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111832995) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111832995
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCc1nc(CN/C(=N\C)NCCCOC(C)c2ccccc2)cs1
InChIInChI=1S/C19H28N4OS/c1-4-18-23-17(14-25-18)13-22-19(20-3)21-11-8-12-24-15(2)16-9-6-5-7-10-16/h5-7,9-10,14-15H,4,8,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyNJEIKNGVDXZFSP-UHFFFAOYSA-N
XLogP3.54
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402989
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111965268
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111402697
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797870
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403241
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111832195

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111832995) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is CCc1nc(CN/C(=N\C)NCCCOC(C)c2ccccc2)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is NJEIKNGVDXZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-4-18-23-17(14-25-18)13-22-19(20-3)21-11-8-12-24-15(2)16-9-6-5-7-10-16/h5-7,9-10,14-15H,4,8,11-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111832995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).