N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide

C29H41N7O2 — CID 89051917

About N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide

N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 89051917) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 89051917
• Molecular Formula: C29H41N7O2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.33
• IUPAC Name: N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: N#CN/C(=N\CCCCCCCCN(CCCN1CCOCC1)C(=O)c1ccccc1)Nc1ccncc1
• InChI: InChI=1S/C29H41N7O2/c30-25-33-29(34-27-13-16-31-17-14-27)32-15-8-3-1-2-4-9-19-36(28(37)26-11-6-5-7-12-26)20-10-18-35-21-23-38-24-22-35/h5-7,11-14,16-17H,1-4,8-10,15,18-24H2,(H2,31,32,33,34)
• InChIKey: OMBMPMNSZDKHPR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 105.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 89051917) is N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide is N#CN/C(=N\CCCCCCCCN(CCCN1CCOCC1)C(=O)c1ccccc1)Nc1ccncc1.

What is the InChIKey of N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is OMBMPMNSZDKHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c30-25-33-29(34-27-13-16-31-17-14-27)32-15-8-3-1-2-4-9-19-36(28(37)26-11-6-5-7-12-26)20-10-18-35-21-23-38-24-22-35/h5-7,11-14,16-17H,1-4,8-10,15,18-24H2,(H2,31,32,33,34).

What are the key properties of N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide?

N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 519.69 g/mol, XLogP of 4.13, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 89051917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).