1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine

C26H51N3O — CID 143071780

About 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine

1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 143071780) has the molecular formula C26H51N3O and a molecular weight of 421.71 g/mol. Its IUPAC name is 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine
• PubChem CID: 143071780
• Molecular Formula: C26H51N3O
• Molecular Weight: 421.71 g/mol
• Exact Mass: 421.40
• IUPAC Name: 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine
• SMILES: CCCC(C)C1C=C(N(CC)CCOC)C=CC1NCCCN(CC)CC(C)CC
• InChI: InChI=1S/C26H51N3O/c1-8-13-23(6)25-20-24(29(11-4)18-19-30-7)14-15-26(25)27-16-12-17-28(10-3)21-22(5)9-2/h14-15,20,22-23,25-27H,8-13,16-19,21H2,1-7H3
• InChIKey: CMMXQXGCEIKLRS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

The IUPAC name of 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine (CID 143071780) is 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine.

What is the SMILES notation for 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

The canonical SMILES for 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine is CCCC(C)C1C=C(N(CC)CCOC)C=CC1NCCCN(CC)CC(C)CC.

What is the InChIKey of 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

The InChIKey is CMMXQXGCEIKLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N3O/c1-8-13-23(6)25-20-24(29(11-4)18-19-30-7)14-15-26(25)27-16-12-17-28(10-3)21-22(5)9-2/h14-15,20,22-23,25-27H,8-13,16-19,21H2,1-7H3.

What are the key properties of 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 421.71 g/mol, XLogP of 5.18, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 143071780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).