N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide

C26H26N4O7 — CID 70104495

About N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide

N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide (PubChem CID 70104495) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide.

Molecular Properties

• Compound Name: N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
• PubChem CID: 70104495
• Molecular Formula: C26H26N4O7
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
• SMILES: COc1cc(NC(=O)CCc2ccccc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(C)=O)cc1OC
• InChI: InChI=1S/C26H26N4O7/c1-16(31)20-14-23(36-2)24(37-3)15-22(20)28-25(32)13-8-17-6-4-5-7-21(17)29-26(33)27-18-9-11-19(12-10-18)30(34)35/h4-7,9-12,14-15H,8,13H2,1-3H3,(H,28,32)(H2,27,29,33)
• InChIKey: BZTXCWOALDJCGH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 148.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?

The IUPAC name of N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide (CID 70104495) is N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide.

What is the SMILES notation for N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?

The canonical SMILES for N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide is COc1cc(NC(=O)CCc2ccccc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(C)=O)cc1OC.

What is the InChIKey of N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?

The InChIKey is BZTXCWOALDJCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-16(31)20-14-23(36-2)24(37-3)15-22(20)28-25(32)13-8-17-6-4-5-7-21(17)29-26(33)27-18-9-11-19(12-10-18)30(34)35/h4-7,9-12,14-15H,8,13H2,1-3H3,(H,28,32)(H2,27,29,33).

What are the key properties of N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?

N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide has a molecular weight of 506.52 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide is sourced from PubChem (CID 70104495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).