N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

C27H42N4O4S — CID 143632013

About N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide

N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 143632013) has the molecular formula C27H42N4O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• PubChem CID: 143632013
• Molecular Formula: C27H42N4O4S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.29
• IUPAC Name: N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(N(C)CCN(C)C)cc2)c(C)c1
• InChI: InChI=1S/C27H42N4O4S/c1-21-17-25(34-8)18-22(2)27(21)36(33)31(7)15-16-35-20-26(32)30(6)19-23-9-11-24(12-10-23)29(5)14-13-28(3)4/h9-12,17-18H,13-16,19-20H2,1-8H3
• InChIKey: OPSQFDCDHVPMEK-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	2.94
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide (CID 143632013) is N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)Cc2ccc(N(C)CCN(C)C)cc2)c(C)c1.

What is the InChIKey of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

The InChIKey is OPSQFDCDHVPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4S/c1-21-17-25(34-8)18-22(2)27(21)36(33)31(7)15-16-35-20-26(32)30(6)19-23-9-11-24(12-10-23)29(5)14-13-28(3)4/h9-12,17-18H,13-16,19-20H2,1-8H3.

What are the key properties of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide?

N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 518.72 g/mol, XLogP of 2.94, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 143632013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).