2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine

C29H36N6O4 — CID 144513500

About 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine

2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine (PubChem CID 144513500) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine.

Molecular Properties

• Compound Name: 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine
• PubChem CID: 144513500
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine
• SMILES: N#Cc1ccc(C2=NOC(CC(N)=O)C2)cc1.O=[N+]([O-])c1ccc(N2CCCC(NC3CCCCC3)C2)cc1
• InChI: InChI=1S/C17H25N3O2.C12H11N3O2/c21-20(22)17-10-8-16(9-11-17)19-12-4-7-15(13-19)18-14-5-2-1-3-6-14;13-7-8-1-3-9(4-2-8)11-5-10(17-15-11)6-12(14)16/h8-11,14-15,18H,1-7,12-13H2;1-4,10H,5-6H2,(H2,14,16)
• InChIKey: JQKXZGLGPOSKOF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 146.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine?

The IUPAC name of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine (CID 144513500) is 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine.

What is the SMILES notation for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine?

The canonical SMILES for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine is N#Cc1ccc(C2=NOC(CC(N)=O)C2)cc1.O=[N+]([O-])c1ccc(N2CCCC(NC3CCCCC3)C2)cc1.

What is the InChIKey of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine?

The InChIKey is JQKXZGLGPOSKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C12H11N3O2/c21-20(22)17-10-8-16(9-11-17)19-12-4-7-15(13-19)18-14-5-2-1-3-6-14;13-7-8-1-3-9(4-2-8)11-5-10(17-15-11)6-12(14)16/h8-11,14-15,18H,1-7,12-13H2;1-4,10H,5-6H2,(H2,14,16).

What are the key properties of 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine?

2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine has a molecular weight of 532.65 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide;N-cyclohexyl-1-(4-nitrophenyl)piperidin-3-amine is sourced from PubChem (CID 144513500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).