12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide

C37H47N5O2 — CID 21137335

About 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide

12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide (PubChem CID 21137335) has the molecular formula C37H47N5O2 and a molecular weight of 593.82 g/mol. Its IUPAC name is 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide.

Molecular Properties

• Compound Name: 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
• PubChem CID: 21137335
• Molecular Formula: C37H47N5O2
• Molecular Weight: 593.82 g/mol
• Exact Mass: 593.37
• IUPAC Name: 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
• SMILES: NCCCCCCCCCCCC(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1
• InChI: InChI=1S/C37H47N5O2/c38-26-16-7-5-3-1-2-4-6-11-25-34(43)41-31-22-13-12-21-30(31)36(42-33-24-15-18-28-40-33)35(32-23-14-17-27-39-32)37(44)29-19-9-8-10-20-29/h8-10,12-15,17-24,27-28,35-37,44H,1-7,11,16,25-26,38H2,(H,40,42)(H,41,43)
• InChIKey: CMFMENUNEACTLE-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 113.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.82
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?

The IUPAC name of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide (CID 21137335) is 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide.

What is the SMILES notation for 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?

The canonical SMILES for 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide is NCCCCCCCCCCCC(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1.

What is the InChIKey of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?

The InChIKey is CMFMENUNEACTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2/c38-26-16-7-5-3-1-2-4-6-11-25-34(43)41-31-22-13-12-21-30(31)36(42-33-24-15-18-28-40-33)35(32-23-14-17-27-39-32)37(44)29-19-9-8-10-20-29/h8-10,12-15,17-24,27-28,35-37,44H,1-7,11,16,25-26,38H2,(H,40,42)(H,41,43).

What are the key properties of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?

12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide has a molecular weight of 593.82 g/mol, XLogP of 7.95, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide is sourced from PubChem (CID 21137335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).