tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide

C36H71N3O6 — CID 178135664

About tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide

tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide (PubChem CID 178135664) has the molecular formula C36H71N3O6 and a molecular weight of 641.98 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide
• PubChem CID: 178135664
• Molecular Formula: C36H71N3O6
• Molecular Weight: 641.98 g/mol
• Exact Mass: 641.53
• IUPAC Name: tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide
• SMILES: CCC1(CC)CC(NC(=O)CCOCCOCCNC(=O)OC(C)(C)C)C1.CCCCCCCCCCCCCCCC(N)=O
• InChI: InChI=1S/C20H38N2O5.C16H33NO/c1-6-20(7-2)14-16(15-20)22-17(23)8-10-25-12-13-26-11-9-21-18(24)27-19(3,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h16H,6-15H2,1-5H3,(H,21,24)(H,22,23);2-15H2,1H3,(H2,17,18)
• InChIKey: BEUAIHURONCHSY-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 128.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.98
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide?

The IUPAC name of tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide (CID 178135664) is tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide.

What is the SMILES notation for tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide?

The canonical SMILES for tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide is CCC1(CC)CC(NC(=O)CCOCCOCCNC(=O)OC(C)(C)C)C1.CCCCCCCCCCCCCCCC(N)=O.

What is the InChIKey of tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide?

The InChIKey is BEUAIHURONCHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O5.C16H33NO/c1-6-20(7-2)14-16(15-20)22-17(23)8-10-25-12-13-26-11-9-21-18(24)27-19(3,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h16H,6-15H2,1-5H3,(H,21,24)(H,22,23);2-15H2,1H3,(H2,17,18).

What are the key properties of tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide?

tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide has a molecular weight of 641.98 g/mol, XLogP of 7.97, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3-[(3,3-diethylcyclobutyl)amino]-3-oxopropoxy]ethoxy]ethyl]carbamate;hexadecanamide is sourced from PubChem (CID 178135664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).