2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate

C30H52N2O6 — CID 146575555

About 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate

2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate (PubChem CID 146575555) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate
• PubChem CID: 146575555
• Molecular Formula: C30H52N2O6
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.38
• IUPAC Name: 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate
• SMILES: CCCCC/C=C/CC(C)CC(=O)OCCOCCOCCN(CCOCCOC)c1ccc(N)c(C)c1
• InChI: InChI=1S/C30H52N2O6/c1-5-6-7-8-9-10-11-26(2)24-30(33)38-23-22-37-21-20-36-17-15-32(14-16-35-19-18-34-4)28-12-13-29(31)27(3)25-28/h9-10,12-13,25-26H,5-8,11,14-24,31H2,1-4H3/b10-9+
• InChIKey: ZNQZOTCBNYLRQZ-MDZDMXLPSA-N
• XLogP: 5.18
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate?

The IUPAC name of 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate (CID 146575555) is 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate.

What is the SMILES notation for 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate?

The canonical SMILES for 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate is CCCCC/C=C/CC(C)CC(=O)OCCOCCOCCN(CCOCCOC)c1ccc(N)c(C)c1.

What is the InChIKey of 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate?

The InChIKey is ZNQZOTCBNYLRQZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H52N2O6/c1-5-6-7-8-9-10-11-26(2)24-30(33)38-23-22-37-21-20-36-17-15-32(14-16-35-19-18-34-4)28-12-13-29(31)27(3)25-28/h9-10,12-13,25-26H,5-8,11,14-24,31H2,1-4H3/b10-9+.

What are the key properties of 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate?

2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate has a molecular weight of 536.75 g/mol, XLogP of 5.18, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-amino-N-[2-(2-methoxyethoxy)ethyl]-3-methylanilino]ethoxy]ethoxy]ethyl (E)-3-methylundec-5-enoate is sourced from PubChem (CID 146575555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).