(5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

C21H28ClN3O3 — CID 42454799

IUPAC(5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCC(C)CC[C@@]1(C2CCN(C(=O)Cc3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIInChI=1S/C21H28ClN3O3/c1-14(2)6-9-21(19(27)23-20(28)24-21)16-7-10-25(11-8-16)18(26)13-15-4-3-5-17(22)12-15/h3-5,12,14,16H,6-11,13H2,1-2H3,(H2,23,24,27,28)/t21-/m0/s1
InChIKeyQUUDAFYARCDFBH-NRFANRHFSA-N
MW405.93 g/mol
LogP3.14
Rot. Bonds6

About (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

(5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (PubChem CID 42454799) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
PubChem CID42454799
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name(5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCC(C)CC[C@@]1(C2CCN(C(=O)Cc3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIInChI=1S/C21H28ClN3O3/c1-14(2)6-9-21(19(27)23-20(28)24-21)16-7-10-25(11-8-16)18(26)13-15-4-3-5-17(22)12-15/h3-5,12,14,16H,6-11,13H2,1-2H3,(H2,23,24,27,28)/t21-/m0/s1
InChIKeyQUUDAFYARCDFBH-NRFANRHFSA-N
XLogP3.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45180784
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
(5R)-5-[(2-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42163156
(5R)-5-(3-methylbutyl)-5-[1-[(2-methylphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42343993
5-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 45183704
(5S)-5-[3-(7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 166705295
5-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45248339
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (CID 42454799) is (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is CC(C)CC[C@@]1(C2CCN(C(=O)Cc3cccc(Cl)c3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The InChIKey is QUUDAFYARCDFBH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-14(2)6-9-21(19(27)23-20(28)24-21)16-7-10-25(11-8-16)18(26)13-15-4-3-5-17(22)12-15/h3-5,12,14,16H,6-11,13H2,1-2H3,(H2,23,24,27,28)/t21-/m0/s1.
What are the key properties of (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
(5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione has a molecular weight of 405.93 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42454799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).