2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C28H40N2O4 — CID 132677138

About 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132677138) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132677138
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)C(CC)C(=O)NC(C)C)cc1OCC
• InChI: InChI=1S/C28H40N2O4/c1-7-24(28(32)29-20(4)5)30(19-23-12-10-21(6)11-13-23)27(31)17-15-22-14-16-25(33-8-2)26(18-22)34-9-3/h10-14,16,18,20,24H,7-9,15,17,19H2,1-6H3,(H,29,32)
• InChIKey: XOQNNSNWYNWCGN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132677138) is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(CCC(=O)N(Cc2ccc(C)cc2)C(CC)C(=O)NC(C)C)cc1OCC.

What is the InChIKey of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is XOQNNSNWYNWCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-7-24(28(32)29-20(4)5)30(19-23-12-10-21(6)11-13-23)27(31)17-15-22-14-16-25(33-8-2)26(18-22)34-9-3/h10-14,16,18,20,24H,7-9,15,17,19H2,1-6H3,(H,29,32).

What are the key properties of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 468.64 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132677138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).