(2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium

C12H17N2O3+ — CID 12595348

IUPAC(2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(=O)Nc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-14(2,9-12(16)17)8-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H-,13,15,16,17)/p+1
InChIKeyNZRPMSUNDIPDOT-UHFFFAOYSA-O
MW237.28 g/mol
LogP0.79
Rot. Bonds5

About (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium

(2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium (PubChem CID 12595348) has the molecular formula C12H17N2O3+ and a molecular weight of 237.28 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium
PubChem CID12595348
Molecular FormulaC12H17N2O3+
Molecular Weight237.28 g/mol
Exact Mass237.12
IUPAC Name(2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(=O)Nc1ccccc1
InChIInChI=1S/C12H16N2O3/c1-14(2,9-12(16)17)8-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H-,13,15,16,17)/p+1
InChIKeyNZRPMSUNDIPDOT-UHFFFAOYSA-O
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-anilino-2-oxoethyl)-ethyl-methylazanium
CID 123545617
(3-anilino-3-oxopropyl)-trimethylazanium
CID 173269381
3-oxo-N-phenylbutanamide
CID 161275903
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
ethane;methane;N-phenylpropanamide
CID 159778408
(2-anilino-2-oxoethyl)sulfanium
CID 153278909
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692
2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide
CID 99632717
[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 24833235
N'-hydroxy-N-phenylpropanediamide
CID 20721653
3-fluoro-N-phenylpropanamide
CID 70366284

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium?
The IUPAC name of (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium (CID 12595348) is (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium?
The canonical SMILES for (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium is C[N+](C)(CC(=O)O)CC(=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium?
The InChIKey is NZRPMSUNDIPDOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O3/c1-14(2,9-12(16)17)8-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H-,13,15,16,17)/p+1.
What are the key properties of (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium?
(2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium has a molecular weight of 237.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 12595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).