1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea

C18H24N6O5 — CID 108890183

About 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea

1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 108890183) has the molecular formula C18H24N6O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
• PubChem CID: 108890183
• Molecular Formula: C18H24N6O5
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.18
• IUPAC Name: 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
• SMILES: O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCN1CCNCC1
• InChI: InChI=1S/C18H24N6O5/c25-16-14-3-2-13(24(28)29)12-15(14)17(26)23(16)8-1-4-20-18(27)21-7-11-22-9-5-19-6-10-22/h2-3,12,19H,1,4-11H2,(H2,20,21,27)
• InChIKey: ZFLQBCXNTALAIQ-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 136.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?

The IUPAC name of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea (CID 108890183) is 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea.

What is the SMILES notation for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?

The canonical SMILES for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea is O=C(NCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCN1CCNCC1.

What is the InChIKey of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?

The InChIKey is ZFLQBCXNTALAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O5/c25-16-14-3-2-13(24(28)29)12-15(14)17(26)23(16)8-1-4-20-18(27)21-7-11-22-9-5-19-6-10-22/h2-3,12,19H,1,4-11H2,(H2,20,21,27).

What are the key properties of 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea?

1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 404.43 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 108890183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).