1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine

C25H35N3O2 — CID 111620902

IUPAC1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCOC1c1ccccc1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C25H35N3O2/c1-3-26-25(27-16-10-17-29-20(2)21-11-6-4-7-12-21)28-19-23-15-18-30-24(23)22-13-8-5-9-14-22/h4-9,11-14,20,23-24H,3,10,15-19H2,1-2H3,(H2,26,27,28)
InChIKeyRCVHNZVFUZWERK-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.49
Rot. Bonds10

About 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine

1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine (PubChem CID 111620902) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
PubChem CID111620902
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCOC1c1ccccc1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C25H35N3O2/c1-3-26-25(27-16-10-17-29-20(2)21-11-6-4-7-12-21)28-19-23-15-18-30-24(23)22-13-8-5-9-14-22/h4-9,11-14,20,23-24H,3,10,15-19H2,1-2H3,(H2,26,27,28)
InChIKeyRCVHNZVFUZWERK-UHFFFAOYSA-N
XLogP4.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-phenyloxolan-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111620814
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620920
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620919
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403317
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402837
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111402771
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403631
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine (CID 111620902) is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine is CCN/C(=N\CC1CCOC1c1ccccc1)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
The InChIKey is RCVHNZVFUZWERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-3-26-25(27-16-10-17-29-20(2)21-11-6-4-7-12-21)28-19-23-15-18-30-24(23)22-13-8-5-9-14-22/h4-9,11-14,20,23-24H,3,10,15-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine?
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine has a molecular weight of 409.57 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111620902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).