4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

C14H20N3O3+ — CID 53273991

IUPAC4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCCOCCCNCc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C14H19N3O3/c1-2-19-10-6-9-15-11-13-14(18)20-16-17(13)12-7-4-3-5-8-12/h3-5,7-8,15H,2,6,9-11H2,1H3/p+1
InChIKeyCKRDZAVBGOIHTH-UHFFFAOYSA-O
MW278.33 g/mol
LogP0.76
Rot. Bonds8

About 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53273991) has the molecular formula C14H20N3O3+ and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID53273991
Molecular FormulaC14H20N3O3+
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCCOCCCNCc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C14H19N3O3/c1-2-19-10-6-9-15-11-13-14(18)20-16-17(13)12-7-4-3-5-8-12/h3-5,7-8,15H,2,6,9-11H2,1H3/p+1
InChIKeyCKRDZAVBGOIHTH-UHFFFAOYSA-O
XLogP0.76
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53274213
3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274135
4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 134909830
3-ethoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 4716360
3-ethoxy-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
CID 66408485
N'-(2,2-diphenylethyl)-N-(3-ethoxypropyl)ethane-1,2-diamine
CID 10381752
3-ethoxy-N-(furan-3-ylmethyl)propan-1-amine
CID 62997867
4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
CID 17157552
3-(3-phenylpropoxy)-N-propylpropan-1-amine
CID 62485607
3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
CID 61319480
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43235432
3-ethoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43765268

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 53273991) is 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is CCOCCCNCc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is CKRDZAVBGOIHTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O3/c1-2-19-10-6-9-15-11-13-14(18)20-16-17(13)12-7-4-3-5-8-12/h3-5,7-8,15H,2,6,9-11H2,1H3/p+1.
What are the key properties of 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 278.33 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxypropylamino)methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53273991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).