1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone

C32H30ClN3O3 — CID 90746370

About 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone

1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone (PubChem CID 90746370) has the molecular formula C32H30ClN3O3 and a molecular weight of 540.06 g/mol. Its IUPAC name is 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone
• PubChem CID: 90746370
• Molecular Formula: C32H30ClN3O3
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.20
• IUPAC Name: 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone
• SMILES: CC(=O)c1cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc(N(CC2CCCO2)c2ccccc2)c1
• InChI: InChI=1S/C32H30ClN3O3/c1-22(37)23-17-24(19-29(18-23)36(21-30-9-6-16-39-30)27-7-4-3-5-8-27)32(38)31-15-14-28(20-34-31)35(2)26-12-10-25(33)11-13-26/h3-5,7-8,10-15,17-20,30H,6,9,16,21H2,1-2H3
• InChIKey: FAQCUCZBBMJLTR-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone?

The IUPAC name of 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone (CID 90746370) is 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone.

What is the SMILES notation for 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone?

The canonical SMILES for 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone is CC(=O)c1cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc(N(CC2CCCO2)c2ccccc2)c1.

What is the InChIKey of 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone?

The InChIKey is FAQCUCZBBMJLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O3/c1-22(37)23-17-24(19-29(18-23)36(21-30-9-6-16-39-30)27-7-4-3-5-8-27)32(38)31-15-14-28(20-34-31)35(2)26-12-10-25(33)11-13-26/h3-5,7-8,10-15,17-20,30H,6,9,16,21H2,1-2H3.

What are the key properties of 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone?

1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone has a molecular weight of 540.06 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[N-(oxolan-2-ylmethyl)anilino]phenyl]ethanone is sourced from PubChem (CID 90746370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).