4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine

C29H44N6O — CID 58801926

About 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine

4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine (PubChem CID 58801926) has the molecular formula C29H44N6O and a molecular weight of 492.71 g/mol. Its IUPAC name is 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine
• PubChem CID: 58801926
• Molecular Formula: C29H44N6O
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.36
• IUPAC Name: 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine
• SMILES: CCCN(CCC)CCCCC1COc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2C1
• InChI: InChI=1S/C29H44N6O/c1-4-14-34(15-5-2)16-7-6-8-25-18-26-10-9-24(19-27(26)36-23-25)20-35(21-28-30-11-12-31-28)22-29-32-13-17-33(29)3/h9-13,17,19,25H,4-8,14-16,18,20-23H2,1-3H3,(H,30,31)
• InChIKey: LAOZLYFXZWGVLP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 62.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	5.19
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 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine?

The IUPAC name of 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine (CID 58801926) is 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine.

What is the SMILES notation for 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine?

The canonical SMILES for 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCC1COc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2C1.

What is the InChIKey of 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine?

The InChIKey is LAOZLYFXZWGVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O/c1-4-14-34(15-5-2)16-7-6-8-25-18-26-10-9-24(19-27(26)36-23-25)20-35(21-28-30-11-12-31-28)22-29-32-13-17-33(29)3/h9-13,17,19,25H,4-8,14-16,18,20-23H2,1-3H3,(H,30,31).

What are the key properties of 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine?

4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine has a molecular weight of 492.71 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 58801926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).