N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide

C31H40ClN3O4 — CID 5031255

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide (PubChem CID 5031255) has the molecular formula C31H40ClN3O4 and a molecular weight of 554.13 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
• PubChem CID: 5031255
• Molecular Formula: C31H40ClN3O4
• Molecular Weight: 554.13 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C31H40ClN3O4/c1-5-39-19-9-18-34(31(37)25-13-15-28(38-4)16-14-25)23-30(36)35(20-24(2)3)22-27-11-8-17-33(27)21-26-10-6-7-12-29(26)32/h6-8,10-17,24H,5,9,18-23H2,1-4H3
• InChIKey: DNFMOBGHRNEBLI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.13
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-ethoxypropyl)-4-methoxybenzamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide (CID 5031255) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide.

What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide?

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide is CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide?

The InChIKey is DNFMOBGHRNEBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O4/c1-5-39-19-9-18-34(31(37)25-13-15-28(38-4)16-14-25)23-30(36)35(20-24(2)3)22-27-11-8-17-33(27)21-26-10-6-7-12-29(26)32/h6-8,10-17,24H,5,9,18-23H2,1-4H3.

What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide?

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide has a molecular weight of 554.13 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethoxypropyl)-4-methoxybenzamide is sourced from PubChem (CID 5031255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).