N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide

C29H33N3O2 — CID 84562422

About N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide

N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide (PubChem CID 84562422) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
• PubChem CID: 84562422
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
• SMILES: Cc1cccc(C)c1NC(=O)CN(CCC(=O)N(Cc1ccccc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C29H33N3O2/c1-22-10-9-11-23(2)29(22)30-27(33)21-31(25-16-17-25)19-18-28(34)32(26-14-7-4-8-15-26)20-24-12-5-3-6-13-24/h3-15,25H,16-21H2,1-2H3,(H,30,33)
• InChIKey: DFDTZVSEIVRYAG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?

The IUPAC name of N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide (CID 84562422) is N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide.

What is the SMILES notation for N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?

The canonical SMILES for N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide is Cc1cccc(C)c1NC(=O)CN(CCC(=O)N(Cc1ccccc1)c1ccccc1)C1CC1.

What is the InChIKey of N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?

The InChIKey is DFDTZVSEIVRYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-22-10-9-11-23(2)29(22)30-27(33)21-31(25-16-17-25)19-18-28(34)32(26-14-7-4-8-15-26)20-24-12-5-3-6-13-24/h3-15,25H,16-21H2,1-2H3,(H,30,33).

What are the key properties of N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?

N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide has a molecular weight of 455.60 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide is sourced from PubChem (CID 84562422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).