[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C21H27N3O5 — CID 7955992

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCCc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-3-15-7-9-16(10-8-15)22-17(25)13-29-18(26)12-24-19(27)21(23-20(24)28)11-5-4-6-14(21)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,28)/t14-,21-/m0/s1
InChIKeyIOJFVEVZOYTZGO-QKKBWIMNSA-N
MW401.46 g/mol
LogP2.23
Rot. Bonds6

About [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7955992) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7955992
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCCc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-3-15-7-9-16(10-8-15)22-17(25)13-29-18(26)12-24-19(27)21(23-20(24)28)11-5-4-6-14(21)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,28)/t14-,21-/m0/s1
InChIKeyIOJFVEVZOYTZGO-QKKBWIMNSA-N
XLogP2.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480112
[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7479992
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955933
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11919548
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469554
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11919510
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11919509
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9071403
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955531
ethyl 4-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]benzoate
CID 2585146
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469479
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955925

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7955992) is [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is CCc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is IOJFVEVZOYTZGO-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-15-7-9-16(10-8-15)22-17(25)13-29-18(26)12-24-19(27)21(23-20(24)28)11-5-4-6-14(21)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,28)/t14-,21-/m0/s1.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 401.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7955992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).