2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide

C21H22ClN5O4 — CID 78825285

About 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 78825285) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide
• PubChem CID: 78825285
• Molecular Formula: C21H22ClN5O4
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide
• SMILES: CCCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)Cc1nnc(-c2ccccc2Cl)o1
• InChI: InChI=1S/C21H22ClN5O4/c1-3-11-26(12-19(28)23-17-9-6-10-18(14(17)2)27(29)30)13-20-24-25-21(31-20)15-7-4-5-8-16(15)22/h4-10H,3,11-13H2,1-2H3,(H,23,28)
• InChIKey: UBPPJASAJCQYNP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 114.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide (CID 78825285) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide is CCCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)Cc1nnc(-c2ccccc2Cl)o1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide?

The InChIKey is UBPPJASAJCQYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-3-11-26(12-19(28)23-17-9-6-10-18(14(17)2)27(29)30)13-20-24-25-21(31-20)15-7-4-5-8-16(15)22/h4-10H,3,11-13H2,1-2H3,(H,23,28).

What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide?

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 443.89 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 78825285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).