[3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone

C22H29NO2 — CID 2835990

IUPAC[3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCOCC5)(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO2/c1-16-2-4-19(5-3-16)21-11-17-10-18(12-21)14-22(13-17,15-21)20(24)23-6-8-25-9-7-23/h2-5,17-18H,6-15H2,1H3
InChIKeyCJVRMJIOBJQEAV-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.69
Rot. Bonds2

About [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone

[3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone (PubChem CID 2835990) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone
PubChem CID2835990
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name[3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCOCC5)(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO2/c1-16-2-4-19(5-3-16)21-11-17-10-18(12-21)14-22(13-17,15-21)20(24)23-6-8-25-9-7-23/h2-5,17-18H,6-15H2,1H3
InChIKeyCJVRMJIOBJQEAV-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone (CID 2835990) is [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone is Cc1ccc(C23CC4CC(CC(C(=O)N5CCOCC5)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone?
The InChIKey is CJVRMJIOBJQEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-16-2-4-19(5-3-16)21-11-17-10-18(12-21)14-22(13-17,15-21)20(24)23-6-8-25-9-7-23/h2-5,17-18H,6-15H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone?
[3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone has a molecular weight of 339.48 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-adamantyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2835990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).