N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide

C28H28N4O4 — CID 171654875

About N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide

N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide (PubChem CID 171654875) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide.

Molecular Properties

• Compound Name: N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
• PubChem CID: 171654875
• Molecular Formula: C28H28N4O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.21
• IUPAC Name: N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
• SMILES: Cc1ccc(Oc2ccccc2N(C)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2)cc1
• InChI: InChI=1S/C28H28N4O4/c1-21-12-14-24(15-13-21)36-26-11-7-6-10-25(26)31(2)28(34)20-32-19-22(18-29-32)30-27(33)16-17-35-23-8-4-3-5-9-23/h3-15,18-19H,16-17,20H2,1-2H3,(H,30,33)
• InChIKey: RDTXARMVYWBGQL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?

The IUPAC name of N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide (CID 171654875) is N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide.

What is the SMILES notation for N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?

The canonical SMILES for N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide is Cc1ccc(Oc2ccccc2N(C)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2)cc1.

What is the InChIKey of N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?

The InChIKey is RDTXARMVYWBGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-21-12-14-24(15-13-21)36-26-11-7-6-10-25(26)31(2)28(34)20-32-19-22(18-29-32)30-27(33)16-17-35-23-8-4-3-5-9-23/h3-15,18-19H,16-17,20H2,1-2H3,(H,30,33).

What are the key properties of N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide?

N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide has a molecular weight of 484.56 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[N-methyl-2-(4-methylphenoxy)anilino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide is sourced from PubChem (CID 171654875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).