10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C20H26N2O2 — CID 135078827

IUPAC10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C
InChIInChI=1S/C20H26N2O2/c1-4-16(12-14-8-6-5-7-9-14)21-22-18(23)24-17-13-15-10-11-20(17,22)19(15,2)3/h5-9,15,17H,4,10-13H2,1-3H3/b21-16+
InChIKeyHORSKIDXMPDQRL-LTGZKZEYSA-N
MW326.44 g/mol
LogP4.39
Rot. Bonds4

About 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 135078827) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID135078827
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESCC/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C
InChIInChI=1S/C20H26N2O2/c1-4-16(12-14-8-6-5-7-9-14)21-22-18(23)24-17-13-15-10-11-20(17,22)19(15,2)3/h5-9,15,17H,4,10-13H2,1-3H3/b21-16+
InChIKeyHORSKIDXMPDQRL-LTGZKZEYSA-N
XLogP4.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 135078827) is 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is CC/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C.
What is the InChIKey of 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is HORSKIDXMPDQRL-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-16(12-14-8-6-5-7-9-14)21-22-18(23)24-17-13-15-10-11-20(17,22)19(15,2)3/h5-9,15,17H,4,10-13H2,1-3H3/b21-16+.
What are the key properties of 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 326.44 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-2-[(E)-1-phenylbutan-2-ylideneamino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 135078827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).