6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C33H38N4O4 — CID 19972371

About 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 19972371) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• PubChem CID: 19972371
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• SMILES: CCNc1cc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
• InChI: InChI=1S/C33H38N4O4/c1-4-34-25-21-26-30(38)23(2)31(24-11-6-5-7-12-24)41-32(26)27(22-25)33(39)35-15-10-16-36-17-19-37(20-18-36)28-13-8-9-14-29(28)40-3/h5-9,11-14,21-22,34H,4,10,15-20H2,1-3H3,(H,35,39)
• InChIKey: LVCAOLJGEFYZDO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The IUPAC name of 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 19972371) is 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

What is the SMILES notation for 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The canonical SMILES for 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is CCNc1cc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.

What is the InChIKey of 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The InChIKey is LVCAOLJGEFYZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-4-34-25-21-26-30(38)23(2)31(24-11-6-5-7-12-24)41-32(26)27(22-25)33(39)35-15-10-16-36-17-19-37(20-18-36)28-13-8-9-14-29(28)40-3/h5-9,11-14,21-22,34H,4,10,15-20H2,1-3H3,(H,35,39).

What are the key properties of 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 19972371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).