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

C19H28N4OS — CID 111249537

IUPAC1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C19H28N4OS/c1-5-17-14(3)25-18(23-17)10-11-21-19(20-6-2)22-13-15-8-7-9-16(12-15)24-4/h7-9,12H,5-6,10-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyKLNODPDKOXRBMZ-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.32
Rot. Bonds8

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

1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111249537) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111249537
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1nc(CC)c(C)s1
InChIInChI=1S/C19H28N4OS/c1-5-17-14(3)25-18(23-17)10-11-21-19(20-6-2)22-13-15-8-7-9-16(12-15)24-4/h7-9,12H,5-6,10-11,13H2,1-4H3,(H2,20,21,22)
InChIKeyKLNODPDKOXRBMZ-UHFFFAOYSA-N
XLogP3.32
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.32
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-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111764207
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969224
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257866
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679950
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111250773
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394359
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170817
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111249998

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine (CID 111249537) is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCCc1nc(CC)c(C)s1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is KLNODPDKOXRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-5-17-14(3)25-18(23-17)10-11-21-19(20-6-2)22-13-15-8-7-9-16(12-15)24-4/h7-9,12H,5-6,10-11,13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111249537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).