6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid

C14H19ClN2O3 — CID 60940353

IUPAC6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
SMILESCN(C)c1c(Cl)cccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-17(2)14-10(15)6-5-7-11(14)16-12(18)8-3-4-9-13(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyHOZUBKWFUVVHDW-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.99
Rot. Bonds7

About 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid

6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid (PubChem CID 60940353) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
PubChem CID60940353
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
SMILESCN(C)c1c(Cl)cccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-17(2)14-10(15)6-5-7-11(14)16-12(18)8-3-4-9-13(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyHOZUBKWFUVVHDW-UHFFFAOYSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid 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

6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
N-[3-chloro-2-(dimethylamino)phenyl]-3-(propan-2-ylamino)propanamide
CID 60853978
5-(3-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396608
ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate
CID 60558000
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
3-[[3-chloro-2-(dimethylamino)phenyl]sulfamoyl]propanoic acid
CID 43699684
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide
CID 112729328
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 112825989

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid?
The IUPAC name of 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid (CID 60940353) is 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid?
The canonical SMILES for 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid is CN(C)c1c(Cl)cccc1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid?
The InChIKey is HOZUBKWFUVVHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-17(2)14-10(15)6-5-7-11(14)16-12(18)8-3-4-9-13(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid?
6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid is sourced from PubChem (CID 60940353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).