N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide

C28H29N5O6 — CID 10626081

About N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide

N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide (PubChem CID 10626081) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide
• PubChem CID: 10626081
• Molecular Formula: C28H29N5O6
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide
• SMILES: O=C(Cc1ccccc1[N+](=O)[O-])NCCCNc1ccc(NCCCNO)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C28H29N5O6/c34-24(17-18-7-1-4-10-23(18)33(38)39)31-15-5-13-29-21-11-12-22(30-14-6-16-32-37)26-25(21)27(35)19-8-2-3-9-20(19)28(26)36/h1-4,7-12,29-30,32,37H,5-6,13-17H2,(H,31,34)
• InChIKey: NEKUCJHYMZKNHK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 162.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide (CID 10626081) is N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide.

What is the SMILES notation for N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide?

The canonical SMILES for N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NCCCNc1ccc(NCCCNO)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide?

The InChIKey is NEKUCJHYMZKNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6/c34-24(17-18-7-1-4-10-23(18)33(38)39)31-15-5-13-29-21-11-12-22(30-14-6-16-32-37)26-25(21)27(35)19-8-2-3-9-20(19)28(26)36/h1-4,7-12,29-30,32,37H,5-6,13-17H2,(H,31,34).

What are the key properties of N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide?

N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 531.57 g/mol, XLogP of 3.31, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[3-(hydroxyamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 10626081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).