N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide

C27H40ClN3O3 — CID 4023093

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide (PubChem CID 4023093) 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-(3-methoxypropyl)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
• PubChem CID: 4023093
• 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-(3-methoxypropyl)-3-methylbutanamide
• SMILES: COCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)CC(C)C
• InChI: InChI=1S/C27H40ClN3O3/c1-21(2)16-26(32)30(14-9-15-34-5)20-27(33)31(17-22(3)4)19-24-11-8-13-29(24)18-23-10-6-7-12-25(23)28/h6-8,10-13,21-22H,9,14-20H2,1-5H3
• InChIKey: FWHKIHRTIJIADP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.09
LogP ≤ 5	5.09
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-(3-methoxypropyl)-3-methylbutanamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide (CID 4023093) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide.

What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide?

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide is COCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)CC(C)C.

What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide?

The InChIKey is FWHKIHRTIJIADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN3O3/c1-21(2)16-26(32)30(14-9-15-34-5)20-27(33)31(17-22(3)4)19-24-11-8-13-29(24)18-23-10-6-7-12-25(23)28/h6-8,10-13,21-22H,9,14-20H2,1-5H3.

What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide?

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide has a molecular weight of 490.09 g/mol, XLogP of 5.09, 14 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-(3-methoxypropyl)-3-methylbutanamide is sourced from PubChem (CID 4023093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).