1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine

C23H37N3O3 — CID 111648476

IUPAC1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCCOCC1CCOC1
InChIInChI=1S/C23H37N3O3/c1-2-24-22(25-12-6-13-28-17-20-9-14-29-18-20)26-19-23(10-15-27-16-11-23)21-7-4-3-5-8-21/h3-5,7-8,20H,2,6,9-19H2,1H3,(H2,24,25,26)
InChIKeyUUEHZOGNYYBSNE-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.73
Rot. Bonds10

About 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111648476) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111648476
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCCOCC1CCOC1
InChIInChI=1S/C23H37N3O3/c1-2-24-22(25-12-6-13-28-17-20-9-14-29-18-20)26-19-23(10-15-27-16-11-23)21-7-4-3-5-8-21/h3-5,7-8,20H,2,6,9-19H2,1H3,(H2,24,25,26)
InChIKeyUUEHZOGNYYBSNE-UHFFFAOYSA-N
XLogP2.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.73
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

2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645524
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646781
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648079
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111392614
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644607
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111667374
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111648240
2-[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide
CID 111647208

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111648476) is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCCOCC1CCOC1.
What is the InChIKey of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is UUEHZOGNYYBSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-2-24-22(25-12-6-13-28-17-20-9-14-29-18-20)26-19-23(10-15-27-16-11-23)21-7-4-3-5-8-21/h3-5,7-8,20H,2,6,9-19H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 403.57 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111648476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).