1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C23H31N3O2 — CID 111983571

IUPAC1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H31N3O2/c1-3-24-23(25-15-18-8-12-21(27)13-9-18)26-16-20-5-4-14-28-22(20)19-10-6-17(2)7-11-19/h6-13,20,22,27H,3-5,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyDBQQUIXRGOMEEQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.92
Rot. Bonds6

About 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111983571) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111983571
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H31N3O2/c1-3-24-23(25-15-18-8-12-21(27)13-9-18)26-16-20-5-4-14-28-22(20)19-10-6-17(2)7-11-19/h6-13,20,22,27H,3-5,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyDBQQUIXRGOMEEQ-UHFFFAOYSA-N
XLogP3.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-[[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111619672
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111620282
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620237
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111619919
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111620522
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620966

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111983571) is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(O)cc1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is DBQQUIXRGOMEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-24-23(25-15-18-8-12-21(27)13-9-18)26-16-20-5-4-14-28-22(20)19-10-6-17(2)7-11-19/h6-13,20,22,27H,3-5,14-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111983571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).