(4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C25H27N3O4 — CID 42741024

About (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

(4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 42741024) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
• PubChem CID: 42741024
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCCn3cccc3C2c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C25H27N3O4/c1-2-3-18-32-22-13-9-20(10-14-22)25(29)27-17-5-16-26-15-4-6-23(26)24(27)19-7-11-21(12-8-19)28(30)31/h4,6-15,24H,2-3,5,16-18H2,1H3
• InChIKey: MCMYAEPSWHDYQS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 77.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

The IUPAC name of (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 42741024) is (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

What is the SMILES notation for (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

The canonical SMILES for (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is CCCCOc1ccc(C(=O)N2CCCn3cccc3C2c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

The InChIKey is MCMYAEPSWHDYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-3-18-32-22-13-9-20(10-14-22)25(29)27-17-5-16-26-15-4-6-23(26)24(27)19-7-11-21(12-8-19)28(30)31/h4,6-15,24H,2-3,5,16-18H2,1H3.

What are the key properties of (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?

(4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 433.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 42741024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).