2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid

C14H19ClN2O3 — CID 61162256

IUPAC2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
SMILESNCCCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c15-11-5-7-12(8-6-11)17(10-14(19)20)13(18)4-2-1-3-9-16/h5-8H,1-4,9-10,16H2,(H,19,20)
InChIKeyQHXUCDFCSMMXJM-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.28
Rot. Bonds8

About 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid

2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid (PubChem CID 61162256) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
PubChem CID61162256
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
SMILESNCCCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c15-11-5-7-12(8-6-11)17(10-14(19)20)13(18)4-2-1-3-9-16/h5-8H,1-4,9-10,16H2,(H,19,20)
InChIKeyQHXUCDFCSMMXJM-UHFFFAOYSA-N
XLogP2.28
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.28
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-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159949
2-[4-chloro-N-[3-(ethylamino)propanoyl]anilino]acetic acid
CID 55121340
2-(N-heptanoyl-4-hydroxyanilino)acetic acid
CID 60832829
5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
CID 59823928
2-(4-chloro-N-[2-(methylamino)acetyl]anilino)acetic acid
CID 61162445
7-amino-N-(3-amino-3-oxopropyl)-N-phenylheptanamide
CID 119696693
2-(4-chloro-N-(2-cyclopentylacetyl)anilino)acetic acid
CID 60826489
2-[N-(12-methoxydodecanoyl)anilino]acetic acid
CID 19611757
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139

Frequently Asked Questions

What is the IUPAC name of 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid?
The IUPAC name of 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid (CID 61162256) is 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid.
What is the SMILES notation for 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid?
The canonical SMILES for 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid is NCCCCCC(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid?
The InChIKey is QHXUCDFCSMMXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-11-5-7-12(8-6-11)17(10-14(19)20)13(18)4-2-1-3-9-16/h5-8H,1-4,9-10,16H2,(H,19,20).
What are the key properties of 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid?
2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid has a molecular weight of 298.77 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid is sourced from PubChem (CID 61162256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).