N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide

C28H45N7O — CID 89335494

About N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide

N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide (PubChem CID 89335494) has the molecular formula C28H45N7O and a molecular weight of 495.72 g/mol. Its IUPAC name is N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide
• PubChem CID: 89335494
• Molecular Formula: C28H45N7O
• Molecular Weight: 495.72 g/mol
• Exact Mass: 495.37
• IUPAC Name: N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide
• SMILES: CCCN(CCC)CCCCN(C=O)Cc1ccc(CN(CC2=NCCN2C)Cc2ncc[nH]2)cc1
• InChI: InChI=1S/C28H45N7O/c1-4-15-33(16-5-2)17-6-7-18-34(24-36)20-25-8-10-26(11-9-25)21-35(22-27-29-12-13-30-27)23-28-31-14-19-32(28)3/h8-13,24H,4-7,14-23H2,1-3H3,(H,29,30)
• InChIKey: KHNDAARIKYHGEZ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 71.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?

The IUPAC name of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide (CID 89335494) is N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide.

What is the SMILES notation for N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?

The canonical SMILES for N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide is CCCN(CCC)CCCCN(C=O)Cc1ccc(CN(CC2=NCCN2C)Cc2ncc[nH]2)cc1.

What is the InChIKey of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?

The InChIKey is KHNDAARIKYHGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O/c1-4-15-33(16-5-2)17-6-7-18-34(24-36)20-25-8-10-26(11-9-25)21-35(22-27-29-12-13-30-27)23-28-31-14-19-32(28)3/h8-13,24H,4-7,14-23H2,1-3H3,(H,29,30).

What are the key properties of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?

N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide has a molecular weight of 495.72 g/mol, XLogP of 3.62, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide is sourced from PubChem (CID 89335494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).