[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate

C29H26ClN3O3 — CID 67608744

About [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate (PubChem CID 67608744) has the molecular formula C29H26ClN3O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate.

Molecular Properties

• Compound Name: [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
• PubChem CID: 67608744
• Molecular Formula: C29H26ClN3O3
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.17
• IUPAC Name: [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
• SMILES: CC(NC(=O)C(C)(C)OC(=O)c1cccc(C#N)c1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C29H26ClN3O3/c1-19(33-28(35)29(2,3)36-27(34)24-9-5-7-22(15-24)18-32)26(16-20-10-12-25(30)13-11-20)23-8-4-6-21(14-23)17-31/h4-15,19,26H,16H2,1-3H3,(H,33,35)
• InChIKey: RWQQNJLJCPLUNS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate?

The IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate (CID 67608744) is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate.

What is the SMILES notation for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate?

The canonical SMILES for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate is CC(NC(=O)C(C)(C)OC(=O)c1cccc(C#N)c1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate?

The InChIKey is RWQQNJLJCPLUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O3/c1-19(33-28(35)29(2,3)36-27(34)24-9-5-7-22(15-24)18-32)26(16-20-10-12-25(30)13-11-20)23-8-4-6-21(14-23)17-31/h4-15,19,26H,16H2,1-3H3,(H,33,35).

What are the key properties of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate?

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate has a molecular weight of 500.00 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 67608744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).