N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide

C28H42ClN3O2 — CID 3278411

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide (PubChem CID 3278411) has the molecular formula C28H42ClN3O2 and a molecular weight of 488.12 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
• PubChem CID: 3278411
• Molecular Formula: C28H42ClN3O2
• Molecular Weight: 488.12 g/mol
• Exact Mass: 487.30
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
• SMILES: CCCCCCCC(=O)N(CC)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C28H42ClN3O2/c1-5-7-8-9-10-17-27(33)30(6-2)22-28(34)32(19-23(3)4)21-25-15-13-18-31(25)20-24-14-11-12-16-26(24)29/h11-16,18,23H,5-10,17,19-22H2,1-4H3
• InChIKey: JLGPNBKRZCJKIG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.12
LogP ≤ 5	6.38
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 N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide (CID 3278411) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide.

What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide?

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide is CCCCCCCC(=O)N(CC)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C.

What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide?

The InChIKey is JLGPNBKRZCJKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN3O2/c1-5-7-8-9-10-17-27(33)30(6-2)22-28(34)32(19-23(3)4)21-25-15-13-18-31(25)20-24-14-11-12-16-26(24)29/h11-16,18,23H,5-10,17,19-22H2,1-4H3.

What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide?

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide has a molecular weight of 488.12 g/mol, XLogP of 6.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide is sourced from PubChem (CID 3278411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).