[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate

C28H36N2O4 — CID 118586680

IUPAC[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(OC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H36N2O4/c31-25(29-27-11-17-5-18(12-27)7-19(6-17)13-27)33-23-1-2-24(4-3-23)34-26(32)30-28-14-20-8-21(15-28)10-22(9-20)16-28/h1-4,17-22H,5-16H2,(H,29,31)(H,30,32)
InChIKeyCLKMWHLKNZZIEC-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.80
Rot. Bonds4

About [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate

[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate (PubChem CID 118586680) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate
PubChem CID118586680
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(OC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H36N2O4/c31-25(29-27-11-17-5-18(12-27)7-19(6-17)13-27)33-23-1-2-24(4-3-23)34-26(32)30-28-14-20-8-21(15-28)10-22(9-20)16-28/h1-4,17-22H,5-16H2,(H,29,31)(H,30,32)
InChIKeyCLKMWHLKNZZIEC-UHFFFAOYSA-N
XLogP5.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate
CID 123615435
2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium
CID 7060496
phenyl N-(1-bicyclo[2.2.2]octanyl)carbamate
CID 170173348
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
[(1R,2S)-2-hydroxycyclohexyl] N-(1-adamantyl)carbamate
CID 101421050
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-4-sulfanylbenzamide
CID 107019898
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
1-(1-adamantyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907800
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
[4-(1-adamantyl)phenyl] N-propylcarbamate
CID 5154049
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate?
The IUPAC name of [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate (CID 118586680) is [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate.
What is the SMILES notation for [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate?
The canonical SMILES for [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate is O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(OC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate?
The InChIKey is CLKMWHLKNZZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c31-25(29-27-11-17-5-18(12-27)7-19(6-17)13-27)33-23-1-2-24(4-3-23)34-26(32)30-28-14-20-8-21(15-28)10-22(9-20)16-28/h1-4,17-22H,5-16H2,(H,29,31)(H,30,32).
What are the key properties of [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate?
[4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantylcarbamoyloxy)phenyl] N-(1-adamantyl)carbamate is sourced from PubChem (CID 118586680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).