N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H22N4O4 — CID 2945774

About N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 2945774) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 2945774
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2o1
• InChI: InChI=1S/C25H22N4O4/c1-16-18(25-27-20-8-2-3-10-23(20)33-25)7-6-9-19(16)26-24(30)17-11-12-21(22(15-17)29(31)32)28-13-4-5-14-28/h2-3,6-12,15H,4-5,13-14H2,1H3,(H,26,30)
• InChIKey: VTLHPBMZTZVHJC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 2945774) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2o1.

What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is VTLHPBMZTZVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-18(25-27-20-8-2-3-10-23(20)33-25)7-6-9-19(16)26-24(30)17-11-12-21(22(15-17)29(31)32)28-13-4-5-14-28/h2-3,6-12,15H,4-5,13-14H2,1H3,(H,26,30).

What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 442.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2945774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).