2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid

C13H17ClN2O3 — CID 61159949

IUPAC2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
SMILESCNCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-15-8-2-3-12(17)16(9-13(18)19)11-6-4-10(14)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyXQNAVLUZGYRYGJ-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.76
Rot. Bonds7

About 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid

2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid (PubChem CID 61159949) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
PubChem CID61159949
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
SMILESCNCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-15-8-2-3-12(17)16(9-13(18)19)11-6-4-10(14)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyXQNAVLUZGYRYGJ-UHFFFAOYSA-N
XLogP1.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.76
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

2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946
2-(4-chloro-N-[2-(methylamino)acetyl]anilino)acetic acid
CID 61162445
2-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
CID 61162256
2-[4-chloro-N-[3-(ethylamino)propanoyl]anilino]acetic acid
CID 55121340
5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
CID 59823928
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
2-(N-heptanoyl-4-hydroxyanilino)acetic acid
CID 60832829
2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid
CID 63227860
2-(N-(1-aminocyclopentanecarbonyl)-4-chloroanilino)acetic acid
CID 61160330
2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
CID 61189187
2-(4-chloro-N-(2-cyclopentylacetyl)anilino)acetic acid
CID 60826489

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid (CID 61159949) is 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid is CNCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
The InChIKey is XQNAVLUZGYRYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-15-8-2-3-12(17)16(9-13(18)19)11-6-4-10(14)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid has a molecular weight of 284.74 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid is sourced from PubChem (CID 61159949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).