1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione

C21H29N3O4 — CID 45220082

IUPAC1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCCC(COc3ccc(C)cc3)C2)C(=O)C1=O
InChIInChI=1S/C21H29N3O4/c1-3-22-11-12-24(21(27)20(22)26)14-19(25)23-10-4-5-17(13-23)15-28-18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3
InChIKeyGCAVVCMODCYJJI-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.30
Rot. Bonds6

About 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione

1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione (PubChem CID 45220082) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
PubChem CID45220082
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCCC(COc3ccc(C)cc3)C2)C(=O)C1=O
InChIInChI=1S/C21H29N3O4/c1-3-22-11-12-24(21(27)20(22)26)14-19(25)23-10-4-5-17(13-23)15-28-18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3
InChIKeyGCAVVCMODCYJJI-UHFFFAOYSA-N
XLogP1.30
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110410652
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 96575377
1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione;hydrochloride
CID 119380481
1-ethyl-3-[2-oxo-2-[3-(phenoxymethyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 86971333
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 96573280
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586
[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70722943
1-ethyl-4-[3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 46957846
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
N-cyclopropyl-4-[[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]methoxy]benzamide
CID 95097896

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione (CID 45220082) is 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione is CCN1CCN(CC(=O)N2CCCC(COc3ccc(C)cc3)C2)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The InChIKey is GCAVVCMODCYJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-22-11-12-24(21(27)20(22)26)14-19(25)23-10-4-5-17(13-23)15-28-18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 387.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 45220082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).