2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate

C49H69N5O10 — CID 164739760

About 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate

2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 164739760) has the molecular formula C49H69N5O10 and a molecular weight of 888.12 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
• PubChem CID: 164739760
• Molecular Formula: C49H69N5O10
• Molecular Weight: 888.12 g/mol
• Exact Mass: 887.50
• IUPAC Name: 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCCOCCOCCN(C)CCOCCOCCOC(=O)N(Cc2ccc(OC)cc2)Cc2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C49H69N5O10/c1-50(2)44-16-8-40(9-17-44)36-53(38-42-12-20-46(57-6)21-13-42)48(55)63-34-32-61-30-28-59-26-24-52(5)25-27-60-29-31-62-33-35-64-49(56)54(39-43-14-22-47(58-7)23-15-43)37-41-10-18-45(19-11-41)51(3)4/h8-23H,24-39H2,1-7H3
• InChIKey: KLPPQTKPABZLLU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 124.18 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.12
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 164739760) is 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)OCCOCCOCCN(C)CCOCCOCCOC(=O)N(Cc2ccc(OC)cc2)Cc2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The InChIKey is KLPPQTKPABZLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69N5O10/c1-50(2)44-16-8-40(9-17-44)36-53(38-42-12-20-46(57-6)21-13-42)48(55)63-34-32-61-30-28-59-26-24-52(5)25-27-60-29-31-62-33-35-64-49(56)54(39-43-14-22-47(58-7)23-15-43)37-41-10-18-45(19-11-41)51(3)4/h8-23H,24-39H2,1-7H3.

What are the key properties of 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?

2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 888.12 g/mol, XLogP of 6.81, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 164739760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).