2-(4-chloro-N-octanoylanilino)acetic acid

C16H22ClNO3 — CID 60826659

IUPAC2-(4-chloro-N-octanoylanilino)acetic acid
SMILESCCCCCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-2-3-4-5-6-7-15(19)18(12-16(20)21)14-10-8-13(17)9-11-14/h8-11H,2-7,12H2,1H3,(H,20,21)
InChIKeyBBLIYBVNQBHJKP-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.12
Rot. Bonds9

About 2-(4-chloro-N-octanoylanilino)acetic acid

2-(4-chloro-N-octanoylanilino)acetic acid (PubChem CID 60826659) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-(4-chloro-N-octanoylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-octanoylanilino)acetic acid
PubChem CID60826659
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-(4-chloro-N-octanoylanilino)acetic acid
SMILESCCCCCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-2-3-4-5-6-7-15(19)18(12-16(20)21)14-10-8-13(17)9-11-14/h8-11H,2-7,12H2,1H3,(H,20,21)
InChIKeyBBLIYBVNQBHJKP-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.12
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

2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
CID 61162256
2-(N-heptanoyl-4-hydroxyanilino)acetic acid
CID 60832829
2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159949
2-[4-chloro-N-[3-(ethylamino)propanoyl]anilino]acetic acid
CID 55121340
5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
CID 59823928
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
2-(4-chloro-N-[2-(methylamino)acetyl]anilino)acetic acid
CID 61162445
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
N-ethyl-N-phenyloctadecanamide
CID 151424183
3-(N-octanoylanilino)propanoic acid
CID 60831115

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-octanoylanilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-octanoylanilino)acetic acid (CID 60826659) is 2-(4-chloro-N-octanoylanilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-octanoylanilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-octanoylanilino)acetic acid is CCCCCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-octanoylanilino)acetic acid?
The InChIKey is BBLIYBVNQBHJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-3-4-5-6-7-15(19)18(12-16(20)21)14-10-8-13(17)9-11-14/h8-11H,2-7,12H2,1H3,(H,20,21).
What are the key properties of 2-(4-chloro-N-octanoylanilino)acetic acid?
2-(4-chloro-N-octanoylanilino)acetic acid has a molecular weight of 311.81 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-octanoylanilino)acetic acid is sourced from PubChem (CID 60826659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).