3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one

C23H36N2O2 — CID 134807961

IUPAC3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCOCC12CCN(Cc1ccc(C(C)C)cc1)CC2
InChIInChI=1S/C23H36N2O2/c1-18(2)15-22(26)25-13-14-27-17-23(25)9-11-24(12-10-23)16-20-5-7-21(8-6-20)19(3)4/h5-8,18-19H,9-17H2,1-4H3
InChIKeyUSIGXNDANSBNJP-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.05
Rot. Bonds5

About 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one

3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one (PubChem CID 134807961) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one
PubChem CID134807961
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCOCC12CCN(Cc1ccc(C(C)C)cc1)CC2
InChIInChI=1S/C23H36N2O2/c1-18(2)15-22(26)25-13-14-27-17-23(25)9-11-24(12-10-23)16-20-5-7-21(8-6-20)19(3)4/h5-8,18-19H,9-17H2,1-4H3
InChIKeyUSIGXNDANSBNJP-UHFFFAOYSA-N
XLogP4.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 105345603
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1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one
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CID 9208442
4-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]morpholine
CID 60503695
3-amino-1-(3,3-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61430840
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
(5R)-2-(3-methylbutanoyl)-7-[(4-propan-2-ylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42392580

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one (CID 134807961) is 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one is CC(C)CC(=O)N1CCOCC12CCN(Cc1ccc(C(C)C)cc1)CC2.
What is the InChIKey of 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one?
The InChIKey is USIGXNDANSBNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-18(2)15-22(26)25-13-14-27-17-23(25)9-11-24(12-10-23)16-20-5-7-21(8-6-20)19(3)4/h5-8,18-19H,9-17H2,1-4H3.
What are the key properties of 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one?
3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one has a molecular weight of 372.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[9-[(4-propan-2-ylphenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]butan-1-one is sourced from PubChem (CID 134807961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).