3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one

C19H23NO2 — CID 59886125

IUPAC3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CC1=CC=CNCc1ccccc1
InChIInChI=1S/C19H23NO2/c21-18-17(14-19(22-18)11-5-2-6-12-19)10-7-13-20-15-16-8-3-1-4-9-16/h1,3-4,7-10,13,20H,2,5-6,11-12,14-15H2
InChIKeyKYHDUNRDWBWXBR-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.87
Rot. Bonds4

About 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one

3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one (PubChem CID 59886125) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one
PubChem CID59886125
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CC1=CC=CNCc1ccccc1
InChIInChI=1S/C19H23NO2/c21-18-17(14-19(22-18)11-5-2-6-12-19)10-7-13-20-15-16-8-3-1-4-9-16/h1,3-4,7-10,13,20H,2,5-6,11-12,14-15H2
InChIKeyKYHDUNRDWBWXBR-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one (CID 59886125) is 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one is O=C1OC2(CCCCC2)CC1=CC=CNCc1ccccc1.
What is the InChIKey of 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one?
The InChIKey is KYHDUNRDWBWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c21-18-17(14-19(22-18)11-5-2-6-12-19)10-7-13-20-15-16-8-3-1-4-9-16/h1,3-4,7-10,13,20H,2,5-6,11-12,14-15H2.
What are the key properties of 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one?
3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one has a molecular weight of 297.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzylamino)prop-2-enylidene]-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 59886125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).