N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide

C28H39N7O3 — CID 72734880

About N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide

N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide (PubChem CID 72734880) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide.

Molecular Properties

• Compound Name: N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide
• PubChem CID: 72734880
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide
• SMILES: N#CN/C(=N\CCCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1
• InChI: InChI=1S/C28H39N7O3/c29-24-32-28(33-26-12-15-30-16-13-26)31-14-8-3-1-2-7-11-27(36)35(23-25-9-5-4-6-10-25)38-22-19-34-17-20-37-21-18-34/h4-6,9-10,12-13,15-16H,1-3,7-8,11,14,17-23H2,(H2,30,31,32,33)
• InChIKey: IHVUATFGHBEYDR-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide?

The IUPAC name of N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide (CID 72734880) is N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide.

What is the SMILES notation for N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide?

The canonical SMILES for N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide is N#CN/C(=N\CCCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1.

What is the InChIKey of N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide?

The InChIKey is IHVUATFGHBEYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c29-24-32-28(33-26-12-15-30-16-13-26)31-14-8-3-1-2-7-11-27(36)35(23-25-9-5-4-6-10-25)38-22-19-34-17-20-37-21-18-34/h4-6,9-10,12-13,15-16H,1-3,7-8,11,14,17-23H2,(H2,30,31,32,33).

What are the key properties of N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide?

N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide has a molecular weight of 521.67 g/mol, XLogP of 3.55, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide is sourced from PubChem (CID 72734880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).