[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone

C29H34BrN5O2 — CID 11319025

About [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone (PubChem CID 11319025) has the molecular formula C29H34BrN5O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
• PubChem CID: 11319025
• Molecular Formula: C29H34BrN5O2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 563.19
• IUPAC Name: [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
• SMILES: CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cnc4ccccc4n3)CC2)CC1
• InChI: InChI=1S/C29H34BrN5O2/c1-3-37-33-27(21-8-10-23(30)11-9-21)22-12-16-35(17-13-22)29(2)14-18-34(19-15-29)28(36)26-20-31-24-6-4-5-7-25(24)32-26/h4-11,20,22H,3,12-19H2,1-2H3/b33-27+
• InChIKey: NJWRPWZVKVSKDE-MUGXBBEHSA-N
• XLogP: 5.54
• TPSA: 70.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone?

The IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone (CID 11319025) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone.

What is the SMILES notation for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone?

The canonical SMILES for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cnc4ccccc4n3)CC2)CC1.

What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone?

The InChIKey is NJWRPWZVKVSKDE-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H34BrN5O2/c1-3-37-33-27(21-8-10-23(30)11-9-21)22-12-16-35(17-13-22)29(2)14-18-34(19-15-29)28(36)26-20-31-24-6-4-5-7-25(24)32-26/h4-11,20,22H,3,12-19H2,1-2H3/b33-27+.

What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone?

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone has a molecular weight of 564.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone is sourced from PubChem (CID 11319025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).