3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

C28H32Cl2N2O4 — CID 4645321

About 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (PubChem CID 4645321) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 4645321
• Molecular Formula: C28H32Cl2N2O4
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.17
• IUPAC Name: 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H32Cl2N2O4/c1-3-35-17-7-15-32(28(34)23-11-13-25(29)26(30)18-23)20-27(33)31(19-24-12-10-21(2)36-24)16-14-22-8-5-4-6-9-22/h4-6,8-13,18H,3,7,14-17,19-20H2,1-2H3
• InChIKey: GLYRPNXYZRICGS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 62.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	6.04
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 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (CID 4645321) is 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is CCOCCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The InChIKey is GLYRPNXYZRICGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4/c1-3-35-17-7-15-32(28(34)23-11-13-25(29)26(30)18-23)20-27(33)31(19-24-12-10-21(2)36-24)16-14-22-8-5-4-6-9-22/h4-6,8-13,18H,3,7,14-17,19-20H2,1-2H3.

What are the key properties of 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 531.48 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4645321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).