[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate

C26H39NO2 — CID 123615435

IUPAC[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate
SMILESCC(C)CC(c1ccc(OC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C26H39NO2/c1-17(2)10-23(25(3,4)5)21-6-8-22(9-7-21)29-24(28)27-26-14-18-11-19(15-26)13-20(12-18)16-26/h6-9,17-20,23H,10-16H2,1-5H3,(H,27,28)
InChIKeyZLDPDCCCWLAGGF-UHFFFAOYSA-N
MW397.60 g/mol
LogP6.92
Rot. Bonds5

About [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate

[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate (PubChem CID 123615435) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate
PubChem CID123615435
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate
SMILESCC(C)CC(c1ccc(OC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C26H39NO2/c1-17(2)10-23(25(3,4)5)21-6-8-22(9-7-21)29-24(28)27-26-14-18-11-19(15-26)13-20(12-18)16-26/h6-9,17-20,23H,10-16H2,1-5H3,(H,27,28)
InChIKeyZLDPDCCCWLAGGF-UHFFFAOYSA-N
XLogP6.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate?
The IUPAC name of [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate (CID 123615435) is [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate.
What is the SMILES notation for [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate?
The canonical SMILES for [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate is CC(C)CC(c1ccc(OC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C.
What is the InChIKey of [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate?
The InChIKey is ZLDPDCCCWLAGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-17(2)10-23(25(3,4)5)21-6-8-22(9-7-21)29-24(28)27-26-14-18-11-19(15-26)13-20(12-18)16-26/h6-9,17-20,23H,10-16H2,1-5H3,(H,27,28).
What are the key properties of [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate?
[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate has a molecular weight of 397.60 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate is sourced from PubChem (CID 123615435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).