2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one

C24H29NO2 — CID 101040917

IUPAC2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one
SMILESCC(C(=O)[C@H]1OC12CCCCC2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO2/c1-19(22(26)23-24(27-23)15-9-4-10-16-24)25(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-3,5-8,11-14,19,23H,4,9-10,15-18H2,1H3/t19?,23-/m1/s1
InChIKeyMBNHQTJUWSHOTK-LEQGEALCSA-N
MW363.50 g/mol
LogP4.75
Rot. Bonds7

About 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one

2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one (PubChem CID 101040917) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one
PubChem CID101040917
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one
SMILESCC(C(=O)[C@H]1OC12CCCCC2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO2/c1-19(22(26)23-24(27-23)15-9-4-10-16-24)25(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-3,5-8,11-14,19,23H,4,9-10,15-18H2,1H3/t19?,23-/m1/s1
InChIKeyMBNHQTJUWSHOTK-LEQGEALCSA-N
XLogP4.75
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one
CID 134928562
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 10595423
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
CID 54043437
N-benzyl-1-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 113198160
N-benzyl-N-propan-2-ylacetamide
CID 23534449
1-N'-benzyl-1-N-cyclohexyl-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108972199
N-benzyl-1-(piperidine-1-carbonyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 108972011
(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
CID 100936907
N-benzyl-1-hydroxy-N-methylcyclohexane-1-carboxamide
CID 71857199

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one?
The IUPAC name of 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one (CID 101040917) is 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one.
What is the SMILES notation for 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one?
The canonical SMILES for 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one is CC(C(=O)[C@H]1OC12CCCCC2)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one?
The InChIKey is MBNHQTJUWSHOTK-LEQGEALCSA-N. The full InChI is InChI=1S/C24H29NO2/c1-19(22(26)23-24(27-23)15-9-4-10-16-24)25(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-3,5-8,11-14,19,23H,4,9-10,15-18H2,1H3/t19?,23-/m1/s1.
What are the key properties of 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one?
2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one has a molecular weight of 363.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one is sourced from PubChem (CID 101040917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).