2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine

C33H44N6O2 — CID 155597598

About 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine

2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine (PubChem CID 155597598) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine
• PubChem CID: 155597598
• Molecular Formula: C33H44N6O2
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.35
• IUPAC Name: 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine
• SMILES: CCN(C)CC.N#Cc1ccc(CCNC(C(=O)Nc2ccc(N3CCC(C=O)CC3)cn2)C2=CCCC=C2)cc1
• InChI: InChI=1S/C28H31N5O2.C5H13N/c29-18-22-8-6-21(7-9-22)12-15-30-27(24-4-2-1-3-5-24)28(35)32-26-11-10-25(19-31-26)33-16-13-23(20-34)14-17-33;1-4-6(3)5-2/h2,4-11,19-20,23,27,30H,1,3,12-17H2,(H,31,32,35);4-5H2,1-3H3
• InChIKey: UCUUFXRSDZVZPH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 101.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine?

The IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine (CID 155597598) is 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine.

What is the SMILES notation for 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine?

The canonical SMILES for 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine is CCN(C)CC.N#Cc1ccc(CCNC(C(=O)Nc2ccc(N3CCC(C=O)CC3)cn2)C2=CCCC=C2)cc1.

What is the InChIKey of 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine?

The InChIKey is UCUUFXRSDZVZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.C5H13N/c29-18-22-8-6-21(7-9-22)12-15-30-27(24-4-2-1-3-5-24)28(35)32-26-11-10-25(19-31-26)33-16-13-23(20-34)14-17-33;1-4-6(3)5-2/h2,4-11,19-20,23,27,30H,1,3,12-17H2,(H,31,32,35);4-5H2,1-3H3.

What are the key properties of 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine?

2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine has a molecular weight of 556.76 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine is sourced from PubChem (CID 155597598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).