6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid

C16H23NO4 — CID 60934555

IUPAC6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
SMILESCCCOc1cc(C)ccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C16H23NO4/c1-3-10-21-14-11-12(2)8-9-13(14)17-15(18)6-4-5-7-16(19)20/h8-9,11H,3-7,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJOBQQSWIJMOVPL-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.37
Rot. Bonds9

About 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid

6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid (PubChem CID 60934555) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
PubChem CID60934555
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
SMILESCCCOc1cc(C)ccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C16H23NO4/c1-3-10-21-14-11-12(2)8-9-13(14)17-15(18)6-4-5-7-16(19)20/h8-9,11H,3-7,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJOBQQSWIJMOVPL-UHFFFAOYSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
2-methoxy-N-(4-methyl-2-propoxyphenyl)acetamide
CID 61062328
6-(5-chloro-2-propoxyanilino)-6-oxohexanoic acid
CID 60934091
2-(tert-butylamino)-N-(4-methyl-2-propoxyphenyl)acetamide
CID 78923766
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
2-methyl-N-(4-methyl-2-propoxyphenyl)propanamide
CID 61062170
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
phenyl N-(4-methyl-2-propoxyphenyl)carbamate
CID 61216988
9-(2-hydroxy-4-methylanilino)-9-oxononanoic acid
CID 22468230
2-(4-bromophenoxy)-N-(4-methyl-2-propoxyphenyl)acetamide
CID 55901846
4-(3-methylphenoxy)-N-(2-propoxyphenyl)butanamide
CID 112793578
2-hydroxy-2-methyl-3-[(4-methyl-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076852

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid (CID 60934555) is 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid is CCCOc1cc(C)ccc1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid?
The InChIKey is JOBQQSWIJMOVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-10-21-14-11-12(2)8-9-13(14)17-15(18)6-4-5-7-16(19)20/h8-9,11H,3-7,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid?
6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid is sourced from PubChem (CID 60934555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).