ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate

C34H44N6O3 — CID 58154949

About ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate

ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate (PubChem CID 58154949) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate
• PubChem CID: 58154949
• Molecular Formula: C34H44N6O3
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.35
• IUPAC Name: ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate
• SMILES: CCCN(CCC)Cc1ccc(CC(=O)c2ccc(CN(Cc3nccn3C)Cc3nccn3C(=O)OCC)cc2)cc1
• InChI: InChI=1S/C34H44N6O3/c1-5-18-38(19-6-2)23-28-10-8-27(9-11-28)22-31(41)30-14-12-29(13-15-30)24-39(25-32-35-16-20-37(32)4)26-33-36-17-21-40(33)34(42)43-7-3/h8-17,20-21H,5-7,18-19,22-26H2,1-4H3
• InChIKey: JESBUAILTULUGS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate?

The IUPAC name of ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate (CID 58154949) is ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate.

What is the SMILES notation for ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate?

The canonical SMILES for ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate is CCCN(CCC)Cc1ccc(CC(=O)c2ccc(CN(Cc3nccn3C)Cc3nccn3C(=O)OCC)cc2)cc1.

What is the InChIKey of ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate?

The InChIKey is JESBUAILTULUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-5-18-38(19-6-2)23-28-10-8-27(9-11-28)22-31(41)30-14-12-29(13-15-30)24-39(25-32-35-16-20-37(32)4)26-33-36-17-21-40(33)34(42)43-7-3/h8-17,20-21H,5-7,18-19,22-26H2,1-4H3.

What are the key properties of ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate?

ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate has a molecular weight of 584.77 g/mol, XLogP of 5.87, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 58154949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).