N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide

C29H43N3O5S — CID 67454704

About N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide (PubChem CID 67454704) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide
• PubChem CID: 67454704
• Molecular Formula: C29H43N3O5S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.29
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N(Cc2ccc(N(C)C)cc2)C(C)C)c(C)c1
• InChI: InChI=1S/C29H43N3O5S/c1-21(2)31(18-24-11-13-25(14-12-24)30(5)6)28(33)20-37-19-26-10-8-9-15-32(26)38(34,35)29-22(3)16-27(36-7)17-23(29)4/h11-14,16-17,21,26H,8-10,15,18-20H2,1-7H3
• InChIKey: IQRUMRHEXSKAHM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide (CID 67454704) is N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide is COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N(Cc2ccc(N(C)C)cc2)C(C)C)c(C)c1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide?

The InChIKey is IQRUMRHEXSKAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-21(2)31(18-24-11-13-25(14-12-24)30(5)6)28(33)20-37-19-26-10-8-9-15-32(26)38(34,35)29-22(3)16-27(36-7)17-23(29)4/h11-14,16-17,21,26H,8-10,15,18-20H2,1-7H3.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide?

N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide has a molecular weight of 545.75 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 67454704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).