7-(N,2-dimethylanilino)-7-oxoheptanoic acid

C15H21NO3 — CID 59823939

IUPAC7-(N,2-dimethylanilino)-7-oxoheptanoic acid
SMILESCc1ccccc1N(C)C(=O)CCCCCC(=O)O
InChIInChI=1S/C15H21NO3/c1-12-8-6-7-9-13(12)16(2)14(17)10-4-3-5-11-15(18)19/h6-9H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeySZLLHBRTJSXUPF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.99
Rot. Bonds7

About 7-(N,2-dimethylanilino)-7-oxoheptanoic acid

7-(N,2-dimethylanilino)-7-oxoheptanoic acid (PubChem CID 59823939) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7-(N,2-dimethylanilino)-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(N,2-dimethylanilino)-7-oxoheptanoic acid
PubChem CID59823939
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name7-(N,2-dimethylanilino)-7-oxoheptanoic acid
SMILESCc1ccccc1N(C)C(=O)CCCCCC(=O)O
InChIInChI=1S/C15H21NO3/c1-12-8-6-7-9-13(12)16(2)14(17)10-4-3-5-11-15(18)19/h6-9H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeySZLLHBRTJSXUPF-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexanoic acid;methyl-(2-methylphenyl)carbamic acid
CID 174982557
3-amino-N-methyl-N-(2-methylphenyl)propanamide
CID 28794972
methyl-(2-methylphenyl)carbamic acid;pentanoic acid
CID 175069185
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
CID 115163855
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
2-amino-N-methyl-N-(2-methylphenyl)acetamide
CID 28794373
2-(dimethylamino)-N-methyl-N-(2-methylphenyl)acetamide
CID 21343400
5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid
CID 115163850
5-(N,2-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 59823931
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
2-[carboxymethyl-[methyl-(2-methylphenyl)carbamoyl]amino]acetic acid
CID 63644818
N-[2-(N-dodecanoyl-2-methylanilino)ethyl]-N-(2-methylphenyl)dodecanamide
CID 4038839

Frequently Asked Questions

What is the IUPAC name of 7-(N,2-dimethylanilino)-7-oxoheptanoic acid?
The IUPAC name of 7-(N,2-dimethylanilino)-7-oxoheptanoic acid (CID 59823939) is 7-(N,2-dimethylanilino)-7-oxoheptanoic acid.
What is the SMILES notation for 7-(N,2-dimethylanilino)-7-oxoheptanoic acid?
The canonical SMILES for 7-(N,2-dimethylanilino)-7-oxoheptanoic acid is Cc1ccccc1N(C)C(=O)CCCCCC(=O)O.
What is the InChIKey of 7-(N,2-dimethylanilino)-7-oxoheptanoic acid?
The InChIKey is SZLLHBRTJSXUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-8-6-7-9-13(12)16(2)14(17)10-4-3-5-11-15(18)19/h6-9H,3-5,10-11H2,1-2H3,(H,18,19).
What are the key properties of 7-(N,2-dimethylanilino)-7-oxoheptanoic acid?
7-(N,2-dimethylanilino)-7-oxoheptanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(N,2-dimethylanilino)-7-oxoheptanoic acid is sourced from PubChem (CID 59823939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).