N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide

C24H42N8O3 — CID 162900779

About N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide

N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 162900779) has the molecular formula C24H42N8O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide
• PubChem CID: 162900779
• Molecular Formula: C24H42N8O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.34
• IUPAC Name: N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide
• SMILES: NC(N)=NCCCCNCCCNCCCN(O)CCCNC(=O)Cc1c[nH]c2cccc(O)c12
• InChI: InChI=1S/C24H42N8O3/c25-24(26)30-13-2-1-9-27-10-4-11-28-12-5-15-32(35)16-6-14-29-22(34)17-19-18-31-20-7-3-8-21(33)23(19)20/h3,7-8,18,27-28,31,33,35H,1-2,4-6,9-17H2,(H,29,34)(H4,25,26,30)
• InChIKey: OYQHFBVTNBUSJT-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 177.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide (CID 162900779) is N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide is NC(N)=NCCCCNCCCNCCCN(O)CCCNC(=O)Cc1c[nH]c2cccc(O)c12.

What is the InChIKey of N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide?

The InChIKey is OYQHFBVTNBUSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N8O3/c25-24(26)30-13-2-1-9-27-10-4-11-28-12-5-15-32(35)16-6-14-29-22(34)17-19-18-31-20-7-3-8-21(33)23(19)20/h3,7-8,18,27-28,31,33,35H,1-2,4-6,9-17H2,(H,29,34)(H4,25,26,30).

What are the key properties of N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide?

N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 490.65 g/mol, XLogP of 0.63, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-[4-(diaminomethylideneamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 162900779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).