N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

C34H53N3O5S — CID 87115863

About N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide

N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (PubChem CID 87115863) has the molecular formula C34H53N3O5S and a molecular weight of 615.88 g/mol. Its IUPAC name is N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
• PubChem CID: 87115863
• Molecular Formula: C34H53N3O5S
• Molecular Weight: 615.88 g/mol
• Exact Mass: 615.37
• IUPAC Name: N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
• SMILES: CCN(CCOCC(=O)NCC1CCC(C(CCc2ccccc2)N(C)C)CC1)S(=O)(=O)c1c(C)cc(OC)c(C)c1C
• InChI: InChI=1S/C34H53N3O5S/c1-8-37(43(39,40)34-25(2)22-32(41-7)26(3)27(34)4)20-21-42-24-33(38)35-23-29-14-17-30(18-15-29)31(36(5)6)19-16-28-12-10-9-11-13-28/h9-13,22,29-31H,8,14-21,23-24H2,1-7H3,(H,35,38)
• InChIKey: XYBRMDICDTZKSY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The IUPAC name of N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide (CID 87115863) is N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide.

What is the SMILES notation for N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The canonical SMILES for N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is CCN(CCOCC(=O)NCC1CCC(C(CCc2ccccc2)N(C)C)CC1)S(=O)(=O)c1c(C)cc(OC)c(C)c1C.

What is the InChIKey of N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

The InChIKey is XYBRMDICDTZKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O5S/c1-8-37(43(39,40)34-25(2)22-32(41-7)26(3)27(34)4)20-21-42-24-33(38)35-23-29-14-17-30(18-15-29)31(36(5)6)19-16-28-12-10-9-11-13-28/h9-13,22,29-31H,8,14-21,23-24H2,1-7H3,(H,35,38).

What are the key properties of N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide?

N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide has a molecular weight of 615.88 g/mol, XLogP of 5.13, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 87115863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).