tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate

C26H39NO3 — CID 91096210

IUPACtert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(OCCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H39NO3/c1-25(2,3)30-24(28)27-10-8-19-6-4-7-23(15-19)29-11-5-9-26-16-20-12-21(17-26)14-22(13-20)18-26/h4,6-7,15,20-22H,5,8-14,16-18H2,1-3H3,(H,27,28)
InChIKeyQATRMMJPOGRKIJ-UHFFFAOYSA-N
MW413.60 g/mol
LogP6.13
Rot. Bonds8

About tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate (PubChem CID 91096210) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate
PubChem CID91096210
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Nametert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(OCCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H39NO3/c1-25(2,3)30-24(28)27-10-8-19-6-4-7-23(15-19)29-11-5-9-26-16-20-12-21(17-26)14-22(13-20)18-26/h4,6-7,15,20-22H,5,8-14,16-18H2,1-3H3,(H,27,28)
InChIKeyQATRMMJPOGRKIJ-UHFFFAOYSA-N
XLogP6.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate (CID 91096210) is tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(OCCCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate?
The InChIKey is QATRMMJPOGRKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-25(2,3)30-24(28)27-10-8-19-6-4-7-23(15-19)29-11-5-9-26-16-20-12-21(17-26)14-22(13-20)18-26/h4,6-7,15,20-22H,5,8-14,16-18H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate has a molecular weight of 413.60 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 91096210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).