2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C19H28N4OS — CID 111797870

IUPAC2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCc1ncc(C)s1
InChIInChI=1S/C19H28N4OS/c1-15-14-23-18(25-15)10-12-22-19(20-3)21-11-7-13-24-16(2)17-8-5-4-6-9-17/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyWCNPIFUEKGMQGK-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.33
Rot. Bonds9

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

2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111797870) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111797870
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCc1ncc(C)s1
InChIInChI=1S/C19H28N4OS/c1-15-14-23-18(25-15)10-12-22-19(20-3)21-11-7-13-24-16(2)17-8-5-4-6-9-17/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyWCNPIFUEKGMQGK-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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

2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111840125
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111791382
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402989
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-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111790680
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832995
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 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111797870) is 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(/NCCCOC(C)c1ccccc1)NCCc1ncc(C)s1.
What is the InChIKey of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is WCNPIFUEKGMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-15-14-23-18(25-15)10-12-22-19(20-3)21-11-7-13-24-16(2)17-8-5-4-6-9-17/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111797870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).