1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

C24H30N4O2S — CID 109494091

IUPAC1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H30N4O2S/c1-4-25-24(26-14-22(29)19-10-12-20(13-11-19)30-17(2)3)27-15-23-28-21(16-31-23)18-8-6-5-7-9-18/h5-13,16-17,22,29H,4,14-15H2,1-3H3,(H2,25,26,27)
InChIKeyCWLCKDGREXIUIX-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.39
Rot. Bonds9

About 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 109494091) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID109494091
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H30N4O2S/c1-4-25-24(26-14-22(29)19-10-12-20(13-11-19)30-17(2)3)27-15-23-28-21(16-31-23)18-8-6-5-7-9-18/h5-13,16-17,22,29H,4,14-15H2,1-3H3,(H2,25,26,27)
InChIKeyCWLCKDGREXIUIX-UHFFFAOYSA-N
XLogP4.39
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109494451
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109493504
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109494218
1-(2-ethoxyethyl)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111895605
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493594
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109493486
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111022181
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109494468
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494302
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
CID 110983182
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493710

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (CID 109494091) is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is CWLCKDGREXIUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-25-24(26-14-22(29)19-10-12-20(13-11-19)30-17(2)3)27-15-23-28-21(16-31-23)18-8-6-5-7-9-18/h5-13,16-17,22,29H,4,14-15H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 438.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 109494091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).