N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide

C30H36N6O3 — CID 89119886

About N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 89119886) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 89119886
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide
• SMILES: C=C(NCC(=O)c1ccccc1)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1
• InChI: InChI=1S/C30H36N6O3/c1-23(32-21-29(37)25-8-3-2-4-9-25)36(15-7-14-35-16-18-39-19-17-35)22-24-12-13-28(33-20-24)30(38)34-27-11-6-5-10-26(27)31/h2-6,8-13,20,32H,1,7,14-19,21-22,31H2,(H,34,38)
• InChIKey: ATCTURBREORNBC-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide (CID 89119886) is N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide is C=C(NCC(=O)c1ccccc1)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1.

What is the InChIKey of N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

The InChIKey is ATCTURBREORNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-23(32-21-29(37)25-8-3-2-4-9-25)36(15-7-14-35-16-18-39-19-17-35)22-24-12-13-28(33-20-24)30(38)34-27-11-6-5-10-26(27)31/h2-6,8-13,20,32H,1,7,14-19,21-22,31H2,(H,34,38).

What are the key properties of N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl-[1-(phenacylamino)ethenyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89119886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).