propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

C20H24N4O7 — CID 4926296

About propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4926296) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 4926296
• Molecular Formula: C20H24N4O7
• Molecular Weight: 432.43 g/mol
• Exact Mass: 432.16
• IUPAC Name: propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCCOC(=O)CC1C(=O)NCCN1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O
• InChI: InChI=1S/C20H24N4O7/c1-3-9-31-18(26)12-17-19(27)21-7-8-23(17)20(28)16(22-13(2)25)11-14-5-4-6-15(10-14)24(29)30/h4-6,10-11,17H,3,7-9,12H2,1-2H3,(H,21,27)(H,22,25)
• InChIKey: NRXSJDZUJYURCD-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (CID 4926296) is propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O.

What is the InChIKey of propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is NRXSJDZUJYURCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7/c1-3-9-31-18(26)12-17-19(27)21-7-8-23(17)20(28)16(22-13(2)25)11-14-5-4-6-15(10-14)24(29)30/h4-6,10-11,17H,3,7-9,12H2,1-2H3,(H,21,27)(H,22,25).

What are the key properties of propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?

propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 432.43 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4926296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).