N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C26H36N4O — CID 89383026

About N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 89383026) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 89383026
• Molecular Formula: C26H36N4O
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.29
• IUPAC Name: N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: C=C(NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)Nc1ccccc1
• InChI: InChI=1S/C26H36N4O/c1-20(2)26(31)29-25-12-7-9-23(19-25)22-13-17-30(18-14-22)16-8-15-27-21(3)28-24-10-5-4-6-11-24/h4-7,9-12,19-20,22,27-28H,3,8,13-18H2,1-2H3,(H,29,31)
• InChIKey: GSAVGDUXEBNLRP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 56.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 89383026) is N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is C=C(NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)Nc1ccccc1.

What is the InChIKey of N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is GSAVGDUXEBNLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O/c1-20(2)26(31)29-25-12-7-9-23(19-25)22-13-17-30(18-14-22)16-8-15-27-21(3)28-24-10-5-4-6-11-24/h4-7,9-12,19-20,22,27-28H,3,8,13-18H2,1-2H3,(H,29,31).

What are the key properties of N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 420.60 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 89383026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).