2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid

C15H18ClN3O4 — CID 52943905

IUPAC2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O4/c16-10-1-3-11(4-2-10)17-14(22)15(23)18-12-5-7-19(8-6-12)9-13(20)21/h1-4,12H,5-9H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyADKIMLSTXQCGAK-UHFFFAOYSA-N
MW339.78 g/mol
LogP0.94
Rot. Bonds4

About 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid

2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid (PubChem CID 52943905) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid
PubChem CID52943905
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O4/c16-10-1-3-11(4-2-10)17-14(22)15(23)18-12-5-7-19(8-6-12)9-13(20)21/h1-4,12H,5-9H2,(H,17,22)(H,18,23)(H,20,21)
InChIKeyADKIMLSTXQCGAK-UHFFFAOYSA-N
XLogP0.94
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid (CID 52943905) is 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid?
The InChIKey is ADKIMLSTXQCGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-10-1-3-11(4-2-10)17-14(22)15(23)18-12-5-7-19(8-6-12)9-13(20)21/h1-4,12H,5-9H2,(H,17,22)(H,18,23)(H,20,21).
What are the key properties of 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid?
2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid has a molecular weight of 339.78 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 52943905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).