N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide

C28H48N2O2 — CID 129394565

About N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide

N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide (PubChem CID 129394565) has the molecular formula C28H48N2O2 and a molecular weight of 444.70 g/mol. Its IUPAC name is N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide.

Molecular Properties

• Compound Name: N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide
• PubChem CID: 129394565
• Molecular Formula: C28H48N2O2
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.37
• IUPAC Name: N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide
• SMILES: CCCCCCCCC(=O)N[C@H]1CC(C)(C)N(O[C@@H](C)c2ccccc2)C(CC)(CC)C1
• InChI: InChI=1S/C28H48N2O2/c1-7-10-11-12-13-17-20-26(31)29-25-21-27(5,6)30(28(8-2,9-3)22-25)32-23(4)24-18-15-14-16-19-24/h14-16,18-19,23,25H,7-13,17,20-22H2,1-6H3,(H,29,31)/t23-,25-/m0/s1
• InChIKey: CNQNJNRAAVBISV-ZCYQVOJMSA-N
• XLogP: 7.35
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide?

The IUPAC name of N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide (CID 129394565) is N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide.

What is the SMILES notation for N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide?

The canonical SMILES for N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide is CCCCCCCCC(=O)N[C@H]1CC(C)(C)N(O[C@@H](C)c2ccccc2)C(CC)(CC)C1.

What is the InChIKey of N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide?

The InChIKey is CNQNJNRAAVBISV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H48N2O2/c1-7-10-11-12-13-17-20-26(31)29-25-21-27(5,6)30(28(8-2,9-3)22-25)32-23(4)24-18-15-14-16-19-24/h14-16,18-19,23,25H,7-13,17,20-22H2,1-6H3,(H,29,31)/t23-,25-/m0/s1.

What are the key properties of N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide?

N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide has a molecular weight of 444.70 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide is sourced from PubChem (CID 129394565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).