(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile

C23H30N4O2 — CID 108838006

About (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile (PubChem CID 108838006) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile
• PubChem CID: 108838006
• Molecular Formula: C23H30N4O2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile
• SMILES: N#C/C(=C/NCCCN1CCCC1=O)C(=O)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C23H30N4O2/c24-17-21(18-25-11-5-13-26-12-4-8-22(26)28)23(29)27-14-9-20(10-15-27)16-19-6-2-1-3-7-19/h1-3,6-7,18,20,25H,4-5,8-16H2/b21-18-
• InChIKey: BGTZVSWZEOQGAX-UZYVYHOESA-N
• XLogP: 2.48
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile (CID 108838006) is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile is N#C/C(=C/NCCCN1CCCC1=O)C(=O)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile?

The InChIKey is BGTZVSWZEOQGAX-UZYVYHOESA-N. The full InChI is InChI=1S/C23H30N4O2/c24-17-21(18-25-11-5-13-26-12-4-8-22(26)28)23(29)27-14-9-20(10-15-27)16-19-6-2-1-3-7-19/h1-3,6-7,18,20,25H,4-5,8-16H2/b21-18-.

What are the key properties of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile?

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile has a molecular weight of 394.52 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile is sourced from PubChem (CID 108838006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).