3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C20H27ClN2O4 — CID 31569790

IUPAC3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C20H27ClN2O4/c1-13-7-9-20(10-8-13)18(25)23(19(26)22-20)11-17(24)12-27-14(2)15-3-5-16(21)6-4-15/h3-6,13-14,17,24H,7-12H2,1-2H3,(H,22,26)/t13?,14-,17-,20?/m0/s1
InChIKeyAEQIASGXQWEFTK-IQUJVZOLSA-N
MW394.90 g/mol
LogP3.28
Rot. Bonds6

About 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 31569790) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID31569790
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C20H27ClN2O4/c1-13-7-9-20(10-8-13)18(25)23(19(26)22-20)11-17(24)12-27-14(2)15-3-5-16(21)6-4-15/h3-6,13-14,17,24H,7-12H2,1-2H3,(H,22,26)/t13?,14-,17-,20?/m0/s1
InChIKeyAEQIASGXQWEFTK-IQUJVZOLSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16566048
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 25372678
3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18086917
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 111476304
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
3-[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 26482215
3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 47556102
3-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 95582367
3-(3-bromo-2-methylpropyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 64995610
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
N-[2-(4-chlorophenyl)ethyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2578262
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18288515

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 31569790) is 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(C[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is AEQIASGXQWEFTK-IQUJVZOLSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-13-7-9-20(10-8-13)18(25)23(19(26)22-20)11-17(24)12-27-14(2)15-3-5-16(21)6-4-15/h3-6,13-14,17,24H,7-12H2,1-2H3,(H,22,26)/t13?,14-,17-,20?/m0/s1.
What are the key properties of 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 394.90 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 31569790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).