(3-anilino-3-oxopropyl)-trimethylazanium

C12H19N2O+ — CID 173269381

IUPAC(3-anilino-3-oxopropyl)-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2O/c1-14(2,3)10-9-12(15)13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/p+1
InChIKeyDKGGNHUNMZMTMO-UHFFFAOYSA-O
MW207.30 g/mol
LogP1.72
Rot. Bonds4

About (3-anilino-3-oxopropyl)-trimethylazanium

(3-anilino-3-oxopropyl)-trimethylazanium (PubChem CID 173269381) has the molecular formula C12H19N2O+ and a molecular weight of 207.30 g/mol. Its IUPAC name is (3-anilino-3-oxopropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-anilino-3-oxopropyl)-trimethylazanium
PubChem CID173269381
Molecular FormulaC12H19N2O+
Molecular Weight207.30 g/mol
Exact Mass207.15
IUPAC Name(3-anilino-3-oxopropyl)-trimethylazanium
SMILESC[N+](C)(C)CCC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2O/c1-14(2,3)10-9-12(15)13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/p+1
InChIKeyDKGGNHUNMZMTMO-UHFFFAOYSA-O
XLogP1.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3-anilino-3-oxopropyl)-trimethylazanium 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

3-fluoro-N-phenylpropanamide
CID 70366284
(3-anilino-3-oxopropyl)-dimethylsulfanium
CID 10786108
(2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium
CID 12595348
[3-[[9,10-dioxo-6-[3-(trimethylazaniumyl)propanoylamino]anthracen-2-yl]amino]-3-oxopropyl]-trimethylazanium diiodide
CID 10771147
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692
N-phenylpentacosanamide
CID 19025260
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289
N-phenylheptatetracontanamide
CID 150503307
4-oxo-N-phenyl-4-(2-propanoylhydrazinyl)butanamide
CID 3140697
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
bis(2-anilino-2-oxoethyl)-ethyl-methylazanium
CID 123545617
4-hydroxy-4-methyl-N-phenylpentanamide
CID 564630

Frequently Asked Questions

What is the IUPAC name of (3-anilino-3-oxopropyl)-trimethylazanium?
The IUPAC name of (3-anilino-3-oxopropyl)-trimethylazanium (CID 173269381) is (3-anilino-3-oxopropyl)-trimethylazanium.
What is the SMILES notation for (3-anilino-3-oxopropyl)-trimethylazanium?
The canonical SMILES for (3-anilino-3-oxopropyl)-trimethylazanium is C[N+](C)(C)CCC(=O)Nc1ccccc1.
What is the InChIKey of (3-anilino-3-oxopropyl)-trimethylazanium?
The InChIKey is DKGGNHUNMZMTMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O/c1-14(2,3)10-9-12(15)13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/p+1.
What are the key properties of (3-anilino-3-oxopropyl)-trimethylazanium?
(3-anilino-3-oxopropyl)-trimethylazanium has a molecular weight of 207.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-3-oxopropyl)-trimethylazanium is sourced from PubChem (CID 173269381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).