2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine

C28H44N6O — CID 58964447

About 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine

2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine (PubChem CID 58964447) has the molecular formula C28H44N6O and a molecular weight of 480.70 g/mol. Its IUPAC name is 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine
• PubChem CID: 58964447
• Molecular Formula: C28H44N6O
• Molecular Weight: 480.70 g/mol
• Exact Mass: 480.36
• IUPAC Name: 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine
• SMILES: CCCC(CC)CCOCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
• InChI: InChI=1S/C28H44N6O/c1-5-7-24(6-2)12-18-35-19-17-32(3)20-25-8-10-26(11-9-25)21-34(22-27-29-13-14-30-27)23-28-31-15-16-33(28)4/h8-11,13-16,24H,5-7,12,17-23H2,1-4H3,(H,29,30)
• InChIKey: NLPWPDBDDXYXCU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 62.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.70
LogP ≤ 5	5.01
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 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine?

The IUPAC name of 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine (CID 58964447) is 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine.

What is the SMILES notation for 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine?

The canonical SMILES for 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine is CCCC(CC)CCOCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.

What is the InChIKey of 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine?

The InChIKey is NLPWPDBDDXYXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O/c1-5-7-24(6-2)12-18-35-19-17-32(3)20-25-8-10-26(11-9-25)21-34(22-27-29-13-14-30-27)23-28-31-15-16-33(28)4/h8-11,13-16,24H,5-7,12,17-23H2,1-4H3,(H,29,30).

What are the key properties of 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine?

2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine has a molecular weight of 480.70 g/mol, XLogP of 5.01, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethylhexoxy)-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 58964447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).