oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium

C18H19N2O3+ — CID 125483259

IUPACoxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium
SMILESCCC(=O)c1ccc(N[N+](=O)c2ccc(C(=O)CC)cc2)cc1
InChIInChI=1S/C18H18N2O3/c1-3-17(21)13-5-9-15(10-6-13)19-20(23)16-11-7-14(8-12-16)18(22)4-2/h5-12H,3-4H2,1-2H3/p+1
InChIKeyDXCZSJIFIBFXAT-UHFFFAOYSA-O
MW311.36 g/mol
LogP4.31
Rot. Bonds7

About oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium

oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium (PubChem CID 125483259) has the molecular formula C18H19N2O3+ and a molecular weight of 311.36 g/mol. Its IUPAC name is oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium.

Molecular Properties

Compound Nameoxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium
PubChem CID125483259
Molecular FormulaC18H19N2O3+
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Nameoxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium
SMILESCCC(=O)c1ccc(N[N+](=O)c2ccc(C(=O)CC)cc2)cc1
InChIInChI=1S/C18H18N2O3/c1-3-17(21)13-5-9-15(10-6-13)19-20(23)16-11-7-14(8-12-16)18(22)4-2/h5-12H,3-4H2,1-2H3/p+1
InChIKeyDXCZSJIFIBFXAT-UHFFFAOYSA-O
XLogP4.31
TPSA66.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propanoylphenyl)carbamic acid
CID 122623771
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
1-(4-aminophenyl)propan-1-one
CID 6270
1-[4-(phenylmethoxyamino)phenyl]propan-1-one
CID 57161903
4-propanoylbenzenesulfonic acid
CID 151190628
3,3-dimethyl-2-oxo-N-(4-propanoylphenyl)butanamide
CID 51058470
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
1-phenyl(111C)propan-1-one
CID 11159350
2-(4-propanoylanilino)-N-propan-2-ylacetamide
CID 114066654
N-[4-(2-chloroacetyl)phenyl]propanamide
CID 3429836
1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one
CID 106257829

Frequently Asked Questions

What is the IUPAC name of oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium?
The IUPAC name of oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium (CID 125483259) is oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium.
What is the SMILES notation for oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium?
The canonical SMILES for oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium is CCC(=O)c1ccc(N[N+](=O)c2ccc(C(=O)CC)cc2)cc1.
What is the InChIKey of oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium?
The InChIKey is DXCZSJIFIBFXAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O3/c1-3-17(21)13-5-9-15(10-6-13)19-20(23)16-11-7-14(8-12-16)18(22)4-2/h5-12H,3-4H2,1-2H3/p+1.
What are the key properties of oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium?
oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium has a molecular weight of 311.36 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-(4-propanoylanilino)-(4-propanoylphenyl)azanium is sourced from PubChem (CID 125483259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).