N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide

C38H53N3O3 — CID 4240063

About N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide

N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide (PubChem CID 4240063) has the molecular formula C38H53N3O3 and a molecular weight of 599.86 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
• PubChem CID: 4240063
• Molecular Formula: C38H53N3O3
• Molecular Weight: 599.86 g/mol
• Exact Mass: 599.41
• IUPAC Name: N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)N(CCCC)CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1
• InChI: InChI=1S/C38H53N3O3/c1-4-6-8-9-10-11-12-13-14-15-16-23-36(42)39(28-7-5-2)30-37(43)41-34-21-18-17-20-33(34)40-29-19-22-35(40)38(41)31-24-26-32(44-3)27-25-31/h17-22,24-27,29,38H,4-16,23,28,30H2,1-3H3
• InChIKey: XMTLEACOOLJBJN-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.86
LogP ≤ 5	9.25
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 N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

The IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide (CID 4240063) is N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide.

What is the SMILES notation for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

The canonical SMILES for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide is CCCCCCCCCCCCCC(=O)N(CCCC)CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1.

What is the InChIKey of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

The InChIKey is XMTLEACOOLJBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O3/c1-4-6-8-9-10-11-12-13-14-15-16-23-36(42)39(28-7-5-2)30-37(43)41-34-21-18-17-20-33(34)40-29-19-22-35(40)38(41)31-24-26-32(44-3)27-25-31/h17-22,24-27,29,38H,4-16,23,28,30H2,1-3H3.

What are the key properties of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide?

N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide has a molecular weight of 599.86 g/mol, XLogP of 9.25, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide is sourced from PubChem (CID 4240063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).