(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile

C23H24BrN3O — CID 108838311

About (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile (PubChem CID 108838311) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
• PubChem CID: 108838311
• Molecular Formula: C23H24BrN3O
• Molecular Weight: 438.37 g/mol
• Exact Mass: 437.11
• IUPAC Name: (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
• SMILES: Cc1cc(N/C=C(/C#N)C(=O)N2CCC(Cc3ccccc3)CC2)ccc1Br
• InChI: InChI=1S/C23H24BrN3O/c1-17-13-21(7-8-22(17)24)26-16-20(15-25)23(28)27-11-9-19(10-12-27)14-18-5-3-2-4-6-18/h2-8,13,16,19,26H,9-12,14H2,1H3/b20-16-
• InChIKey: SUFUEZFJMIAQRG-SILNSSARSA-N
• XLogP: 5.06
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-bromo-3-methylanilino)prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile (CID 108838311) is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile is Cc1cc(N/C=C(/C#N)C(=O)N2CCC(Cc3ccccc3)CC2)ccc1Br.

What is the InChIKey of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile?

The InChIKey is SUFUEZFJMIAQRG-SILNSSARSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-17-13-21(7-8-22(17)24)26-16-20(15-25)23(28)27-11-9-19(10-12-27)14-18-5-3-2-4-6-18/h2-8,13,16,19,26H,9-12,14H2,1H3/b20-16-.

What are the key properties of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile?

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile has a molecular weight of 438.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 108838311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).