(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C23H32N4O4 — CID 108815551

About (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815551) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• PubChem CID: 108815551
• Molecular Formula: C23H32N4O4
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.24
• IUPAC Name: (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• SMILES: CCOc1ccc(CCN/C=C(/C#N)C(=O)NCCCN2CCCC2=O)cc1OCC
• InChI: InChI=1S/C23H32N4O4/c1-3-30-20-9-8-18(15-21(20)31-4-2)10-12-25-17-19(16-24)23(29)26-11-6-14-27-13-5-7-22(27)28/h8-9,15,17,25H,3-7,10-14H2,1-2H3,(H,26,29)/b19-17-
• InChIKey: QRIHCYSRNUBGKR-ZPHPHTNESA-N
• XLogP: 2.15
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.15
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 (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815551) is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is CCOc1ccc(CCN/C=C(/C#N)C(=O)NCCCN2CCCC2=O)cc1OCC.

What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The InChIKey is QRIHCYSRNUBGKR-ZPHPHTNESA-N. The full InChI is InChI=1S/C23H32N4O4/c1-3-30-20-9-8-18(15-21(20)31-4-2)10-12-25-17-19(16-24)23(29)26-11-6-14-27-13-5-7-22(27)28/h8-9,15,17,25H,3-7,10-14H2,1-2H3,(H,26,29)/b19-17-.

What are the key properties of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 428.53 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).