[4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate

C25H36N2O4 — CID 137390063

IUPAC[4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)Oc1ccc(C2CCCC(OOC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C25H36N2O4/c26-8-9-27-25(28)29-22-6-4-18(5-7-22)19-2-1-3-23(15-19)30-31-24-20-11-16-10-17(13-20)14-21(24)12-16/h4-7,16-17,19-21,23-24H,1-3,8-15,26H2,(H,27,28)
InChIKeyNBMXBJBLXUATPZ-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.53
Rot. Bonds7

About [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate

[4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate (PubChem CID 137390063) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate
PubChem CID137390063
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name[4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)Oc1ccc(C2CCCC(OOC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C25H36N2O4/c26-8-9-27-25(28)29-22-6-4-18(5-7-22)19-2-1-3-23(15-19)30-31-24-20-11-16-10-17(13-20)14-21(24)12-16/h4-7,16-17,19-21,23-24H,1-3,8-15,26H2,(H,27,28)
InChIKeyNBMXBJBLXUATPZ-UHFFFAOYSA-N
XLogP4.53
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate?
The IUPAC name of [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate (CID 137390063) is [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate is NCCNC(=O)Oc1ccc(C2CCCC(OOC3C4CC5CC(C4)CC3C5)C2)cc1.
What is the InChIKey of [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate?
The InChIKey is NBMXBJBLXUATPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c26-8-9-27-25(28)29-22-6-4-18(5-7-22)19-2-1-3-23(15-19)30-31-24-20-11-16-10-17(13-20)14-21(24)12-16/h4-7,16-17,19-21,23-24H,1-3,8-15,26H2,(H,27,28).
What are the key properties of [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate?
[4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate has a molecular weight of 428.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-adamantylperoxy)cyclohexyl]phenyl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 137390063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).