CID 147085199

C25H34N2O5 — CID 147085199

IUPAC—
SMILESNCCNC(=O)Oc1ccc(C2CCCC3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H34N2O5/c26-8-9-27-23(28)29-22-5-3-18(4-6-22)19-2-1-7-24(15-19)30-25(32-31-24)20-11-16-10-17(13-20)14-21(25)12-16/h3-6,16-17,19-21H,1-2,7-15,26H2,(H,27,28)
InChIKeyBHRUHKCOMBBQKI-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.22
Rot. Bonds4

About CID 147085199

CID 147085199 (PubChem CID 147085199) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol.

Molecular Properties

Compound NameCID 147085199
PubChem CID147085199
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name—
SMILESNCCNC(=O)Oc1ccc(C2CCCC3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H34N2O5/c26-8-9-27-23(28)29-22-5-3-18(4-6-22)19-2-1-7-24(15-19)30-25(32-31-24)20-11-16-10-17(13-20)14-21(25)12-16/h3-6,16-17,19-21H,1-2,7-15,26H2,(H,27,28)
InChIKeyBHRUHKCOMBBQKI-UHFFFAOYSA-N
XLogP4.22
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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

What is the IUPAC name of CID 147085199?
The IUPAC name of CID 147085199 (CID 147085199) is not available.
What is the SMILES notation for CID 147085199?
The canonical SMILES for CID 147085199 is NCCNC(=O)Oc1ccc(C2CCCC3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 147085199?
The InChIKey is BHRUHKCOMBBQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c26-8-9-27-23(28)29-22-5-3-18(4-6-22)19-2-1-7-24(15-19)30-25(32-31-24)20-11-16-10-17(13-20)14-21(25)12-16/h3-6,16-17,19-21H,1-2,7-15,26H2,(H,27,28).
What are the key properties of CID 147085199?
CID 147085199 has a molecular weight of 442.56 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147085199 is sourced from PubChem (CID 147085199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).