1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C23H33N3O5 — CID 111377527

IUPAC1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(O)COc1cccc(C)c1
InChIInChI=1S/C23H33N3O5/c1-6-24-23(26-14-18(27)15-31-19-9-7-8-16(2)10-19)25-13-17-11-20(28-3)22(30-5)21(12-17)29-4/h7-12,18,27H,6,13-15H2,1-5H3,(H2,24,25,26)
InChIKeyWVOAQTMFLLKHSL-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.52
Rot. Bonds11

About 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377527) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377527
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(O)COc1cccc(C)c1
InChIInChI=1S/C23H33N3O5/c1-6-24-23(26-14-18(27)15-31-19-9-7-8-16(2)10-19)25-13-17-11-20(28-3)22(30-5)21(12-17)29-4/h7-12,18,27H,6,13-15H2,1-5H3,(H2,24,25,26)
InChIKeyWVOAQTMFLLKHSL-UHFFFAOYSA-N
XLogP2.52
TPSA93.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260050
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376760
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376005
2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 110952493
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376996
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315726

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377527) is 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(O)COc1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is WVOAQTMFLLKHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-6-24-23(26-14-18(27)15-31-19-9-7-8-16(2)10-19)25-13-17-11-20(28-3)22(30-5)21(12-17)29-4/h7-12,18,27H,6,13-15H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 431.53 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).