[4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate

C29H44N4O5S — CID 87396133

About [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate

[4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate (PubChem CID 87396133) has the molecular formula C29H44N4O5S and a molecular weight of 560.76 g/mol. Its IUPAC name is [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate
• PubChem CID: 87396133
• Molecular Formula: C29H44N4O5S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.30
• IUPAC Name: [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)ON2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
• InChI: InChI=1S/C29H44N4O5S/c1-21-20-26(37-7)22(2)23(3)28(21)39(35,36)32(6)17-11-16-30-29(34)38-33-18-14-25(15-19-33)27(31(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25,27H,11,14-19H2,1-7H3,(H,30,34)
• InChIKey: FAEUALIGZNEYQO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate?

The IUPAC name of [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate (CID 87396133) is [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate.

What is the SMILES notation for [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate?

The canonical SMILES for [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate is COc1cc(C)c(S(=O)(=O)N(C)CCCNC(=O)ON2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C.

What is the InChIKey of [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate?

The InChIKey is FAEUALIGZNEYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O5S/c1-21-20-26(37-7)22(2)23(3)28(21)39(35,36)32(6)17-11-16-30-29(34)38-33-18-14-25(15-19-33)27(31(4)5)24-12-9-8-10-13-24/h8-10,12-13,20,25,27H,11,14-19H2,1-7H3,(H,30,34).

What are the key properties of [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate?

[4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate has a molecular weight of 560.76 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[dimethylamino(phenyl)methyl]piperidin-1-yl] N-[3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-methylamino]propyl]carbamate is sourced from PubChem (CID 87396133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).