4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide

C29H34FN3O3 — CID 3921934

About 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide

4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide (PubChem CID 3921934) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 3921934
• Molecular Formula: C29H34FN3O3
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.26
• IUPAC Name: 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCCOc1ccc(C(=O)N(CCC)CC(=O)N2CCn3cccc3C2c2cccc(F)c2)cc1
• InChI: InChI=1S/C29H34FN3O3/c1-3-5-19-36-25-13-11-22(12-14-25)29(35)32(15-4-2)21-27(34)33-18-17-31-16-7-10-26(31)28(33)23-8-6-9-24(30)20-23/h6-14,16,20,28H,3-5,15,17-19,21H2,1-2H3
• InChIKey: KGAUOHMEUWRJBR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

The IUPAC name of 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide (CID 3921934) is 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide.

What is the SMILES notation for 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

The canonical SMILES for 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide is CCCCOc1ccc(C(=O)N(CCC)CC(=O)N2CCn3cccc3C2c2cccc(F)c2)cc1.

What is the InChIKey of 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

The InChIKey is KGAUOHMEUWRJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-3-5-19-36-25-13-11-22(12-14-25)29(35)32(15-4-2)21-27(34)33-18-17-31-16-7-10-26(31)28(33)23-8-6-9-24(30)20-23/h6-14,16,20,28H,3-5,15,17-19,21H2,1-2H3.

What are the key properties of 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide?

4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 491.61 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 3921934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).