N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide

C25H23ClN4O6 — CID 4071656

About N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide

N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4071656) has the molecular formula C25H23ClN4O6 and a molecular weight of 510.93 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 4071656
• Molecular Formula: C25H23ClN4O6
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.13
• IUPAC Name: N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: COc1ccc(NC(=O)CNC(=O)CN(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
• InChI: InChI=1S/C25H23ClN4O6/c1-36-20-10-7-18(8-11-20)28-23(31)14-27-24(32)16-29(15-17-5-3-2-4-6-17)25(33)21-12-9-19(30(34)35)13-22(21)26/h2-13H,14-16H2,1H3,(H,27,32)(H,28,31)
• InChIKey: NJCPDGKJNRSZGJ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 4071656) is N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide.

What is the SMILES notation for N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The canonical SMILES for N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide is COc1ccc(NC(=O)CNC(=O)CN(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.

What is the InChIKey of N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide?

The InChIKey is NJCPDGKJNRSZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O6/c1-36-20-10-7-18(8-11-20)28-23(31)14-27-24(32)16-29(15-17-5-3-2-4-6-17)25(33)21-12-9-19(30(34)35)13-22(21)26/h2-13H,14-16H2,1H3,(H,27,32)(H,28,31).

What are the key properties of N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide?

N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 510.93 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4071656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).