N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide

C26H31ClN2O2 — CID 4580214

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide (PubChem CID 4580214) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide.

Molecular Properties

• Compound Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide
• PubChem CID: 4580214
• Molecular Formula: C26H31ClN2O2
• Molecular Weight: 439.00 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide
• SMILES: CC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C26H31ClN2O2/c1-20(2)21(3)29(26(30)19-31-18-22-9-5-4-6-10-22)17-25-13-8-14-28(25)16-23-11-7-12-24(27)15-23/h4-15,20-21H,16-19H2,1-3H3
• InChIKey: UEBAJGNYGXZSTQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide?

The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide (CID 4580214) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide.

What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide?

The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide is CC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)COCc1ccccc1.

What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide?

The InChIKey is UEBAJGNYGXZSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2/c1-20(2)21(3)29(26(30)19-31-18-22-9-5-4-6-10-22)17-25-13-8-14-28(25)16-23-11-7-12-24(27)15-23/h4-15,20-21H,16-19H2,1-3H3.

What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide?

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide has a molecular weight of 439.00 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide is sourced from PubChem (CID 4580214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).