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

C20H30N4OS — CID 111402989

IUPAC1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCc1nc(CCN/C(=N\C)NCCCOC(C)c2ccccc2)cs1
InChIInChI=1S/C20H30N4OS/c1-4-19-24-18(15-26-19)11-13-23-20(21-3)22-12-8-14-25-16(2)17-9-6-5-7-10-17/h5-7,9-10,15-16H,4,8,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyCKICVAKMTKYPJN-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.58
Rot. Bonds10

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

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111402989) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111402989
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCc1nc(CCN/C(=N\C)NCCCOC(C)c2ccccc2)cs1
InChIInChI=1S/C20H30N4OS/c1-4-19-24-18(15-26-19)11-13-23-20(21-3)22-12-8-14-25-16(2)17-9-6-5-7-10-17/h5-7,9-10,15-16H,4,8,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyCKICVAKMTKYPJN-UHFFFAOYSA-N
XLogP3.58
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.58
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-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832995
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
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797870
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403106
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111832195
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]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410174

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111402989) is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is CCc1nc(CCN/C(=N\C)NCCCOC(C)c2ccccc2)cs1.
What is the InChIKey of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is CKICVAKMTKYPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-4-19-24-18(15-26-19)11-13-23-20(21-3)22-12-8-14-25-16(2)17-9-6-5-7-10-17/h5-7,9-10,15-16H,4,8,11-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111402989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).