8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one

C31H35N3O3 — CID 19972462

About 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one

8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one (PubChem CID 19972462) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

• Compound Name: 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one
• PubChem CID: 19972462
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one
• SMILES: COc1ccccc1N1CCN(CCCNCc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
• InChI: InChI=1S/C31H35N3O3/c1-23-29(35)26-13-8-12-25(31(26)37-30(23)24-10-4-3-5-11-24)22-32-16-9-17-33-18-20-34(21-19-33)27-14-6-7-15-28(27)36-2/h3-8,10-15,32H,9,16-22H2,1-2H3
• InChIKey: ICWRQXQLUFRGMC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.08
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 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one?

The IUPAC name of 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one (CID 19972462) is 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one.

What is the SMILES notation for 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one?

The canonical SMILES for 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one is COc1ccccc1N1CCN(CCCNCc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.

What is the InChIKey of 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one?

The InChIKey is ICWRQXQLUFRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-23-29(35)26-13-8-12-25(31(26)37-30(23)24-10-4-3-5-11-24)22-32-16-9-17-33-18-20-34(21-19-33)27-14-6-7-15-28(27)36-2/h3-8,10-15,32H,9,16-22H2,1-2H3.

What are the key properties of 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one?

8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one has a molecular weight of 497.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]methyl]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 19972462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).