N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C28H29N3O5 — CID 15995637

About N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 15995637) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 15995637
• Molecular Formula: C28H29N3O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
• SMILES: O=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O5/c32-28(29-22-13-7-8-14-22)27(23-15-25-26(36-19-35-25)16-24(23)31(33)34)30(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-6,9-12,15-16,22,27H,7-8,13-14,17-19H2,(H,29,32)
• InChIKey: DPVTYIBYUDEXAH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
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-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

The IUPAC name of N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 15995637) is N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

What is the SMILES notation for N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

The canonical SMILES for N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is O=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

The InChIKey is DPVTYIBYUDEXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c32-28(29-22-13-7-8-14-22)27(23-15-25-26(36-19-35-25)16-24(23)31(33)34)30(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-6,9-12,15-16,22,27H,7-8,13-14,17-19H2,(H,29,32).

What are the key properties of N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 487.56 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 15995637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).