N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide

C28H50N8O4 — CID 91242483

About N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide

N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide (PubChem CID 91242483) has the molecular formula C28H50N8O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide.

Molecular Properties

• Compound Name: N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide
• PubChem CID: 91242483
• Molecular Formula: C28H50N8O4
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.40
• IUPAC Name: N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide
• SMILES: CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)NCCN2CCOCC2)N2CCOCC2)CC1
• InChI: InChI=1S/C28H50N8O4/c1-5-9-34-10-6-28(22-29,7-11-34)33-24(37)23(21-27(2,3)4)31-25(36-15-19-40-20-16-36)32-26(38)30-8-12-35-13-17-39-18-14-35/h23H,5-21H2,1-4H3,(H,33,37)(H2,30,31,32,38)
• InChIKey: UBKZOEWKNJPDCY-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 134.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide?

The IUPAC name of N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide (CID 91242483) is N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide.

What is the SMILES notation for N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide?

The canonical SMILES for N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide is CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)NCCN2CCOCC2)N2CCOCC2)CC1.

What is the InChIKey of N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide?

The InChIKey is UBKZOEWKNJPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N8O4/c1-5-9-34-10-6-28(22-29,7-11-34)33-24(37)23(21-27(2,3)4)31-25(36-15-19-40-20-16-36)32-26(38)30-8-12-35-13-17-39-18-14-35/h23H,5-21H2,1-4H3,(H,33,37)(H2,30,31,32,38).

What are the key properties of N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide?

N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide has a molecular weight of 562.76 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide is sourced from PubChem (CID 91242483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).