1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine

C23H37N3O2 — CID 111667374

IUPAC1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCOC1CCOCC1
InChIInChI=1S/C23H37N3O2/c1-2-24-22(25-15-8-16-28-21-11-17-27-18-12-21)26-19-23(13-6-7-14-23)20-9-4-3-5-10-20/h3-5,9-10,21H,2,6-8,11-19H2,1H3,(H2,24,25,26)
InChIKeyCBNGVUMQNRUART-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.64
Rot. Bonds9

About 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine

1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 111667374) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID111667374
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCOC1CCOCC1
InChIInChI=1S/C23H37N3O2/c1-2-24-22(25-15-8-16-28-21-11-17-27-18-12-21)26-19-23(13-6-7-14-23)20-9-4-3-5-10-20/h3-5,9-10,21H,2,6-8,11-19H2,1H3,(H2,24,25,26)
InChIKeyCBNGVUMQNRUART-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.64
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-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111648476
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644607
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine (CID 111667374) is 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCOC1CCOCC1.
What is the InChIKey of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is CBNGVUMQNRUART-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-2-24-22(25-15-8-16-28-21-11-17-27-18-12-21)26-19-23(13-6-7-14-23)20-9-4-3-5-10-20/h3-5,9-10,21H,2,6-8,11-19H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine?
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 387.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[(1-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111667374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).