N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide

C41H63BrN2O2 — CID 173343581

About N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343581) has the molecular formula C41H63BrN2O2 and a molecular weight of 695.87 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

• Compound Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
• PubChem CID: 173343581
• Molecular Formula: C41H63BrN2O2
• Molecular Weight: 695.87 g/mol
• Exact Mass: 694.41
• IUPAC Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(CC3(C)C=C(C)C=NC3)c2)cc1C(C)(C)C
• InChI: InChI=1S/C41H62N2O2.BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-25-45-39-24-23-36(27-38(39)40(4,5)6)31-43(34(3)44)37-22-20-21-35(26-37)29-41(7)28-33(2)30-42-32-41;/h20-24,26-28,30H,8-19,25,29,31-32H2,1-7H3;1H
• InChIKey: XLDBCPQUOBTHAX-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
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-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?

The IUPAC name of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343581) is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide.

What is the SMILES notation for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?

The canonical SMILES for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(CC3(C)C=C(C)C=NC3)c2)cc1C(C)(C)C.

What is the InChIKey of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?

The InChIKey is XLDBCPQUOBTHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O2.BrH/c1-8-9-10-11-12-13-14-15-16-17-18-19-25-45-39-24-23-36(27-38(39)40(4,5)6)31-43(34(3)44)37-22-20-21-35(26-37)29-41(7)28-33(2)30-42-32-41;/h20-24,26-28,30H,8-19,25,29,31-32H2,1-7H3;1H.

What are the key properties of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide?

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 695.87 g/mol, XLogP of 11.77, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).