2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

C27H36N4O3 — CID 34730526

About 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 34730526) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• PubChem CID: 34730526
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• SMILES: CCOc1ccc([C@@H](NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)C(C)C)cc1OCC
• InChI: InChI=1S/C27H36N4O3/c1-7-33-23-15-14-21(16-24(23)34-8-2)26(18(3)4)28-17-25(32)29-27-19(5)30-31(20(27)6)22-12-10-9-11-13-22/h9-16,18,26,28H,7-8,17H2,1-6H3,(H,29,32)/t26-/m0/s1
• InChIKey: JPYFCWLMWPFDIH-SANMLTNESA-N
• XLogP: 5.21
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 34730526) is 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is CCOc1ccc([C@@H](NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)C(C)C)cc1OCC.

What is the InChIKey of 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

The InChIKey is JPYFCWLMWPFDIH-SANMLTNESA-N. The full InChI is InChI=1S/C27H36N4O3/c1-7-33-23-15-14-21(16-24(23)34-8-2)26(18(3)4)28-17-25(32)29-27-19(5)30-31(20(27)6)22-12-10-9-11-13-22/h9-16,18,26,28H,7-8,17H2,1-6H3,(H,29,32)/t26-/m0/s1.

What are the key properties of 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 464.61 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 34730526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).