1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine

C24H33N3O3 — CID 111410899

IUPAC1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C24H33N3O3/c1-3-25-23(26-15-18-30-22-11-9-21(28-2)10-12-22)27-19-24(13-16-29-17-14-24)20-7-5-4-6-8-20/h4-12H,3,13-19H2,1-2H3,(H2,25,26,27)
InChIKeyJXKUELFHEHYWFN-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.38
Rot. Bonds9

About 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine

1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111410899) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111410899
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C24H33N3O3/c1-3-25-23(26-15-18-30-22-11-9-21(28-2)10-12-22)27-19-24(13-16-29-17-14-24)20-7-5-4-6-8-20/h4-12H,3,13-19H2,1-2H3,(H2,25,26,27)
InChIKeyJXKUELFHEHYWFN-UHFFFAOYSA-N
XLogP3.38
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111665080
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111399863
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111840340
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111717420
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111588845
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111648476

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111410899) is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCOc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is JXKUELFHEHYWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-3-25-23(26-15-18-30-22-11-9-21(28-2)10-12-22)27-19-24(13-16-29-17-14-24)20-7-5-4-6-8-20/h4-12H,3,13-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111410899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).