acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

C22H32N2O5 — CID 155940788

IUPACacetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCC(=O)O.Cc1ccc(C)c(CC(=O)N2CCC3(CC2)CN(C)C(=O)CCO3)c1
InChIInChI=1S/C20H28N2O3.C2H4O2/c1-15-4-5-16(2)17(12-15)13-19(24)22-9-7-20(8-10-22)14-21(3)18(23)6-11-25-20;1-2(3)4/h4-5,12H,6-11,13-14H2,1-3H3;1H3,(H,3,4)
InChIKeyGKGVKVKTPAKDQR-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.18
Rot. Bonds2

About acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (PubChem CID 155940788) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.

Molecular Properties

Compound Nameacetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
PubChem CID155940788
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nameacetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCC(=O)O.Cc1ccc(C)c(CC(=O)N2CCC3(CC2)CN(C)C(=O)CCO3)c1
InChIInChI=1S/C20H28N2O3.C2H4O2/c1-15-4-5-16(2)17(12-15)13-19(24)22-9-7-20(8-10-22)14-21(3)18(23)6-11-25-20;1-2(3)4/h4-5,12H,6-11,13-14H2,1-3H3;1H3,(H,3,4)
InChIKeyGKGVKVKTPAKDQR-UHFFFAOYSA-N
XLogP2.18
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
9-[2-(2,5-dimethylphenyl)acetyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72882721
9-[2-(2-methylphenyl)acetyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999107
2-(2,5-dimethylphenyl)-1-(4-hydroxyiminopiperidin-1-yl)ethanone
CID 62538187
4-methyl-9-[2-(2-phenylmethoxyphenyl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381768
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 62538822
4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylic acid
CID 62539492
(3aS,6aR)-2-[2-(2,5-dimethylphenyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683723
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2,4,5-trimethylphenyl)ethanone
CID 110769614
9-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 77081181

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The IUPAC name of acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (CID 155940788) is acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.
What is the SMILES notation for acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The canonical SMILES for acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is CC(=O)O.Cc1ccc(C)c(CC(=O)N2CCC3(CC2)CN(C)C(=O)CCO3)c1.
What is the InChIKey of acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The InChIKey is GKGVKVKTPAKDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C2H4O2/c1-15-4-5-16(2)17(12-15)13-19(24)22-9-7-20(8-10-22)14-21(3)18(23)6-11-25-20;1-2(3)4/h4-5,12H,6-11,13-14H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one has a molecular weight of 404.51 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[2-(2,5-dimethylphenyl)acetyl]-11-methyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is sourced from PubChem (CID 155940788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).