3-(N-butanoyl-2,6-dichloroanilino)propanoic acid

C13H15Cl2NO3 — CID 82320751

IUPAC3-(N-butanoyl-2,6-dichloroanilino)propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-4-11(17)16(8-7-12(18)19)13-9(14)5-3-6-10(13)15/h3,5-6H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyPXVFETKNDUYXLS-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.60
Rot. Bonds6

About 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid

3-(N-butanoyl-2,6-dichloroanilino)propanoic acid (PubChem CID 82320751) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-butanoyl-2,6-dichloroanilino)propanoic acid
PubChem CID82320751
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name3-(N-butanoyl-2,6-dichloroanilino)propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-4-11(17)16(8-7-12(18)19)13-9(14)5-3-6-10(13)15/h3,5-6H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyPXVFETKNDUYXLS-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-butanoyl-2,3-dichloroanilino)propanoic acid
CID 82320766
3-amino-N-(2,6-dichlorophenyl)-N-ethylpropanamide
CID 28795530
4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
CID 50892610
2-(3-chloro-2-ethoxyphenyl)acetic acid
CID 75525846
3-(N-acetyl-2,6-dichloroanilino)-N-tert-butylpropanamide
CID 113134203
3-(N-octanoylanilino)propanoic acid
CID 60831115
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
3-(N-acetyl-2,6-dichloroanilino)-N-cyclopropylpropanamide
CID 113134156
3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764433
3-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 114322202
3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid
CID 119912081

Frequently Asked Questions

What is the IUPAC name of 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid?
The IUPAC name of 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid (CID 82320751) is 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid.
What is the SMILES notation for 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid?
The canonical SMILES for 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid is CCCC(=O)N(CCC(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid?
The InChIKey is PXVFETKNDUYXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-2-4-11(17)16(8-7-12(18)19)13-9(14)5-3-6-10(13)15/h3,5-6H,2,4,7-8H2,1H3,(H,18,19).
What are the key properties of 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid?
3-(N-butanoyl-2,6-dichloroanilino)propanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butanoyl-2,6-dichloroanilino)propanoic acid is sourced from PubChem (CID 82320751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).