N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C21H22ClN3O4 — CID 56567423

About N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56567423) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• PubChem CID: 56567423
• Molecular Formula: C21H22ClN3O4
• Molecular Weight: 415.88 g/mol
• Exact Mass: 415.13
• IUPAC Name: N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• SMILES: CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O
• InChI: InChI=1S/C21H22ClN3O4/c1-21(2)9-16-14(17(26)10-21)8-15(19(28)24-16)20(29)25(3)11-18(27)23-13-6-4-5-12(22)7-13/h4-8H,9-11H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: APEKHPGBVHBVIX-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.88
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56567423) is N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O.

What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The InChIKey is APEKHPGBVHBVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-21(2)9-16-14(17(26)10-21)8-15(19(28)24-16)20(29)25(3)11-18(27)23-13-6-4-5-12(22)7-13/h4-8H,9-11H2,1-3H3,(H,23,27)(H,24,28).

What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloroanilino)-2-oxoethyl]-N,7,7-trimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56567423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).