N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid

C31H40N4O4 — CID 70229850

About N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid

N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid (PubChem CID 70229850) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid.

Molecular Properties

• Compound Name: N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
• PubChem CID: 70229850
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
• SMILES: CC(=CC(=O)c1ccccc1)N[C@H](Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O.CCNCC
• InChI: InChI=1S/C27H29N3O4.C4H11N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-5-4-2/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);5H,3-4H2,1-2H3/t24-;/m1./s1
• InChIKey: IPHTZOSHNVGORH-GJFSDDNBSA-N
• XLogP: 4.58
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?

The IUPAC name of N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid (CID 70229850) is N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid.

What is the SMILES notation for N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?

The canonical SMILES for N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid is CC(=CC(=O)c1ccccc1)N[C@H](Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O.CCNCC.

What is the InChIKey of N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?

The InChIKey is IPHTZOSHNVGORH-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H29N3O4.C4H11N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-5-4-2/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);5H,3-4H2,1-2H3/t24-;/m1./s1.

What are the key properties of N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?

N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid has a molecular weight of 532.69 g/mol, XLogP of 4.58, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid is sourced from PubChem (CID 70229850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).