1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine

C22H31N3O2S — CID 111897543

IUPAC1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C22H31N3O2S/c1-4-23-21(24-15-20-10-5-17(2)28-20)25-16-22(11-13-27-14-12-22)18-6-8-19(26-3)9-7-18/h5-10H,4,11-16H2,1-3H3,(H2,23,24,25)
InChIKeyUCNHNFSIMNSANI-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.87
Rot. Bonds7

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

1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111897543) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111897543
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C22H31N3O2S/c1-4-23-21(24-15-20-10-5-17(2)28-20)25-16-22(11-13-27-14-12-22)18-6-8-19(26-3)9-7-18/h5-10H,4,11-16H2,1-3H3,(H2,23,24,25)
InChIKeyUCNHNFSIMNSANI-UHFFFAOYSA-N
XLogP3.87
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.87
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-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898451
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-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111248966
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524312
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957688
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929159
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111663340
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232098
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184113

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111897543) is 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCC1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is UCNHNFSIMNSANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-23-21(24-15-20-10-5-17(2)28-20)25-16-22(11-13-27-14-12-22)18-6-8-19(26-3)9-7-18/h5-10H,4,11-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 401.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111897543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).