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

C27H37ClN2O4 — CID 132678168

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

2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132678168) has the molecular formula C27H37ClN2O4 and a molecular weight of 489.06 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132678168
• Molecular Formula: C27H37ClN2O4
• Molecular Weight: 489.06 g/mol
• Exact Mass: 488.24
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC(C)C)cc1OCC
• InChI: InChI=1S/C27H37ClN2O4/c1-6-23(27(32)29-19(4)5)30(18-21-11-9-10-12-22(21)28)26(31)16-14-20-13-15-24(33-7-2)25(17-20)34-8-3/h9-13,15,17,19,23H,6-8,14,16,18H2,1-5H3,(H,29,32)
• InChIKey: VQPIEEKWJRMHPY-UHFFFAOYSA-N
• XLogP: 5.40
• 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	489.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide (CID 132678168) is 2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC(C)C)cc1OCC.

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

The InChIKey is VQPIEEKWJRMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2O4/c1-6-23(27(32)29-19(4)5)30(18-21-11-9-10-12-22(21)28)26(31)16-14-20-13-15-24(33-7-2)25(17-20)34-8-3/h9-13,15,17,19,23H,6-8,14,16,18H2,1-5H3,(H,29,32).

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

2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 489.06 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132678168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).