3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C21H30N2O3 — CID 172669999

IUPAC3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(CCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)cc1
InChIInChI=1S/C21H30N2O3/c1-16-4-6-17(7-5-16)8-9-19(24)23-12-10-21(11-13-23)14-18(15-22(2)3)26-20(21)25/h4-7,18H,8-15H2,1-3H3
InChIKeyJXDFAWKNVWBMOT-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.41
Rot. Bonds5

About 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172669999) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172669999
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(CCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)cc1
InChIInChI=1S/C21H30N2O3/c1-16-4-6-17(7-5-16)8-9-19(24)23-12-10-21(11-13-23)14-18(15-22(2)3)26-20(21)25/h4-7,18H,8-15H2,1-3H3
InChIKeyJXDFAWKNVWBMOT-UHFFFAOYSA-N
XLogP2.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667509
8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668694
3-[(dimethylamino)methyl]-8-(5-phenylpentanoyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172656798
3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670585
N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide
CID 172662874
3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172672046
3-[(dimethylamino)methyl]-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666497
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-[(dimethylamino)methyl]-8-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910451
8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172913329
3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669525
3-[(dimethylamino)methyl]-8-(5-hydroxypyridine-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912609

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172669999) is 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(CCC(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is JXDFAWKNVWBMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16-4-6-17(7-5-16)8-9-19(24)23-12-10-21(11-13-23)14-18(15-22(2)3)26-20(21)25/h4-7,18H,8-15H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 358.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172669999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).