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

C27H33ClN2O3 — CID 67608353

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

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate (PubChem CID 67608353) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
• PubChem CID: 67608353
• Molecular Formula: C27H33ClN2O3
• Molecular Weight: 469.03 g/mol
• Exact Mass: 468.22
• IUPAC Name: [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
• SMILES: CC(NC(=O)C(C)(C)OC(=O)CC(C)(C)C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C27H33ClN2O3/c1-18(30-25(32)27(5,6)33-24(31)16-26(2,3)4)23(15-19-10-12-22(28)13-11-19)21-9-7-8-20(14-21)17-29/h7-14,18,23H,15-16H2,1-6H3,(H,30,32)
• InChIKey: WWXVOIDFWBZDOM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.03
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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] 3,3-dimethylbutanoate?

The IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate (CID 67608353) is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate.

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

The canonical SMILES for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate is CC(NC(=O)C(C)(C)OC(=O)CC(C)(C)C)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] 3,3-dimethylbutanoate?

The InChIKey is WWXVOIDFWBZDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-18(30-25(32)27(5,6)33-24(31)16-26(2,3)4)23(15-19-10-12-22(28)13-11-19)21-9-7-8-20(14-21)17-29/h7-14,18,23H,15-16H2,1-6H3,(H,30,32).

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

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate has a molecular weight of 469.03 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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] 3,3-dimethylbutanoate is sourced from PubChem (CID 67608353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).