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

C27H40ClN3O3 — CID 4590115

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

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide (PubChem CID 4590115) has the molecular formula C27H40ClN3O3 and a molecular weight of 490.09 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
• PubChem CID: 4590115
• Molecular Formula: C27H40ClN3O3
• Molecular Weight: 490.09 g/mol
• Exact Mass: 489.28
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
• SMILES: CCCCCC(=O)N(CCOC)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C27H40ClN3O3/c1-5-6-7-14-26(32)30(16-17-34-4)21-27(33)31(18-22(2)3)20-24-12-10-15-29(24)19-23-11-8-9-13-25(23)28/h8-13,15,22H,5-7,14,16-21H2,1-4H3
• InChIKey: BTMXYWNNWYDQRA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.09
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-methoxyethyl)hexanamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide (CID 4590115) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide.

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

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide is CCCCCC(=O)N(CCOC)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-(2-methoxyethyl)hexanamide?

The InChIKey is BTMXYWNNWYDQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN3O3/c1-5-6-7-14-26(32)30(16-17-34-4)21-27(33)31(18-22(2)3)20-24-12-10-15-29(24)19-23-11-8-9-13-25(23)28/h8-13,15,22H,5-7,14,16-21H2,1-4H3.

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

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide has a molecular weight of 490.09 g/mol, XLogP of 5.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-methoxyethyl)hexanamide is sourced from PubChem (CID 4590115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).