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

C22H32N4O2S — CID 111524312

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1(c2ccc(OCC)cc2)CCOCC1
InChIInChI=1S/C22H32N4O2S/c1-4-23-21(25-15-20-24-14-17(3)29-20)26-16-22(10-12-27-13-11-22)18-6-8-19(9-7-18)28-5-2/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyHJSSNLFYAKAEND-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.65
Rot. Bonds8

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

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111524312) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111524312
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC1(c2ccc(OCC)cc2)CCOCC1
InChIInChI=1S/C22H32N4O2S/c1-4-23-21(25-15-20-24-14-17(3)29-20)26-16-22(10-12-27-13-11-22)18-6-8-19(9-7-18)28-5-2/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyHJSSNLFYAKAEND-UHFFFAOYSA-N
XLogP3.65
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
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-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534010
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525111
1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897543
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232098
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524859
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898451
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664632
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664631
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111524312) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCC1(c2ccc(OCC)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is HJSSNLFYAKAEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-4-23-21(25-15-20-24-14-17(3)29-20)26-16-22(10-12-27-13-11-22)18-6-8-19(9-7-18)28-5-2/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 416.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111524312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).