4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide

C31H40N6O2 — CID 143630244

About 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide

4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide (PubChem CID 143630244) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide
• PubChem CID: 143630244
• Molecular Formula: C31H40N6O2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.32
• IUPAC Name: 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide
• SMILES: CCCNCc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)CCCOC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C31H40N6O2/c1-4-16-32-21-29-33-19-27(35-29)25-12-8-23(9-13-25)24-10-14-26(15-11-24)28-20-34-30(36-28)22-37(17-5-2)31(38)7-6-18-39-3/h8-15,19-20,32H,4-7,16-18,21-22H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: OJVXNRSDVCLOOU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide?

The IUPAC name of 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide (CID 143630244) is 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide.

What is the SMILES notation for 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide?

The canonical SMILES for 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide is CCCNCc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)CCCOC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide?

The InChIKey is OJVXNRSDVCLOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-4-16-32-21-29-33-19-27(35-29)25-12-8-23(9-13-25)24-10-14-26(15-11-24)28-20-34-30(36-28)22-37(17-5-2)31(38)7-6-18-39-3/h8-15,19-20,32H,4-7,16-18,21-22H2,1-3H3,(H,33,35)(H,34,36).

What are the key properties of 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide?

4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide has a molecular weight of 528.70 g/mol, XLogP of 5.80, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-propyl-N-[[5-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide is sourced from PubChem (CID 143630244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).