2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone

C22H25N3O2 — CID 91916743

IUPAC2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)NO3)cc1
InChIInChI=1S/C22H25N3O2/c1-16-3-7-18(8-4-16)15-20(26)25-13-11-22(12-14-25)23-21(24-27-22)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,23,24)
InChIKeyWAYPLQNIWKGSDD-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.15
Rot. Bonds3

About 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone

2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone (PubChem CID 91916743) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
PubChem CID91916743
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)NO3)cc1
InChIInChI=1S/C22H25N3O2/c1-16-3-7-18(8-4-16)15-20(26)25-13-11-22(12-14-25)23-21(24-27-22)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,23,24)
InChIKeyWAYPLQNIWKGSDD-UHFFFAOYSA-N
XLogP3.15
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone (CID 91916743) is 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone is Cc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)NO3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
The InChIKey is WAYPLQNIWKGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-3-7-18(8-4-16)15-20(26)25-13-11-22(12-14-25)23-21(24-27-22)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone?
2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]ethanone is sourced from PubChem (CID 91916743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).