4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C28H43N3O2 — CID 3458486

About 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 3458486) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 3458486
• Molecular Formula: C28H43N3O2
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.34
• IUPAC Name: 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2C)CC(C)C)C(C)C)cc1
• InChI: InChI=1S/C28H43N3O2/c1-7-8-9-10-12-24-14-16-25(17-15-24)28(33)31(23(4)5)21-27(32)30(19-22(2)3)20-26-13-11-18-29(26)6/h11,13-18,22-23H,7-10,12,19-21H2,1-6H3
• InChIKey: XNHIIRXUCNIQHT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 3458486) is 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CCCCCCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2C)CC(C)C)C(C)C)cc1.

What is the InChIKey of 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is XNHIIRXUCNIQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-7-8-9-10-12-24-14-16-25(17-15-24)28(33)31(23(4)5)21-27(32)30(19-22(2)3)20-26-13-11-18-29(26)6/h11,13-18,22-23H,7-10,12,19-21H2,1-6H3.

What are the key properties of 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 453.67 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3458486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).