ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate

C20H24N4O4 — CID 108826860

About ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate

ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate (PubChem CID 108826860) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate
• PubChem CID: 108826860
• Molecular Formula: C20H24N4O4
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.18
• IUPAC Name: ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCCN1CCCC1=O
• InChI: InChI=1S/C20H24N4O4/c1-2-28-20(27)16-7-3-4-8-17(16)23-19(26)15(13-21)14-22-10-6-12-24-11-5-9-18(24)25/h3-4,7-8,14,22H,2,5-6,9-12H2,1H3,(H,23,26)/b15-14-
• InChIKey: NXCLJLOEQFOPDQ-PFONDFGASA-N
• XLogP: 1.81
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate?

The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate (CID 108826860) is ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate?

The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCCN1CCCC1=O.

What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate?

The InChIKey is NXCLJLOEQFOPDQ-PFONDFGASA-N. The full InChI is InChI=1S/C20H24N4O4/c1-2-28-20(27)16-7-3-4-8-17(16)23-19(26)15(13-21)14-22-10-6-12-24-11-5-9-18(24)25/h3-4,7-8,14,22H,2,5-6,9-12H2,1H3,(H,23,26)/b15-14-.

What are the key properties of ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate?

ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate has a molecular weight of 384.44 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108826860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).