(5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione

C23H32ClN3O5 — CID 139530005

IUPAC(5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
SMILESCCc1cc(C2CCN(C(=O)C(C)C[C@@]3(COC)NC(=O)NC3=O)CC2)cc(OC)c1Cl
InChIInChI=1S/C23H32ClN3O5/c1-5-15-10-17(11-18(32-4)19(15)24)16-6-8-27(9-7-16)20(28)14(2)12-23(13-31-3)21(29)25-22(30)26-23/h10-11,14,16H,5-9,12-13H2,1-4H3,(H2,25,26,29,30)/t14?,23-/m0/s1
InChIKeyGSBJFDQGAVFCLJ-AQJFCTLQSA-N
MW465.98 g/mol
LogP2.87
Rot. Bonds8

About (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione

(5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione (PubChem CID 139530005) has the molecular formula C23H32ClN3O5 and a molecular weight of 465.98 g/mol. Its IUPAC name is (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
PubChem CID139530005
Molecular FormulaC23H32ClN3O5
Molecular Weight465.98 g/mol
Exact Mass465.20
IUPAC Name(5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
SMILESCCc1cc(C2CCN(C(=O)C(C)C[C@@]3(COC)NC(=O)NC3=O)CC2)cc(OC)c1Cl
InChIInChI=1S/C23H32ClN3O5/c1-5-15-10-17(11-18(32-4)19(15)24)16-6-8-27(9-7-16)20(28)14(2)12-23(13-31-3)21(29)25-22(30)26-23/h10-11,14,16H,5-9,12-13H2,1-4H3,(H2,25,26,29,30)/t14?,23-/m0/s1
InChIKeyGSBJFDQGAVFCLJ-AQJFCTLQSA-N
XLogP2.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 52.87
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

(5R)-5-ethyl-5-[(2S)-2-methyl-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione;molecular hydrogen
CID 145414348
(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
CID 121438010
5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-(2-methoxyethoxymethyl)imidazolidine-2,4-dione
CID 137467905
5-[3-[4-(3,4-dichloro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 139529999
tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate
CID 121437721
5-[3-[(3S)-4-(3,5-dichlorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(phenylmethoxymethyl)imidazolidine-2,4-dione
CID 140908344
4-[3-[4-(4-chloro-3-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-5-hydroxy-4-methylimidazolidin-2-one
CID 146652433
1-[4-(4-chloro-3-fluoro-5-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 146652443
3-[3-[4-(3-chloro-4-fluoro-5-methoxyphenyl)piperidin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 153204130
5-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2-hydroxy-5-(methoxymethyl)-2-methylimidazolidin-4-one
CID 137468095
5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 137467951
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione
CID 121437689

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione (CID 139530005) is (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione is CCc1cc(C2CCN(C(=O)C(C)C[C@@]3(COC)NC(=O)NC3=O)CC2)cc(OC)c1Cl.
What is the InChIKey of (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione?
The InChIKey is GSBJFDQGAVFCLJ-AQJFCTLQSA-N. The full InChI is InChI=1S/C23H32ClN3O5/c1-5-15-10-17(11-18(32-4)19(15)24)16-6-8-27(9-7-16)20(28)14(2)12-23(13-31-3)21(29)25-22(30)26-23/h10-11,14,16H,5-9,12-13H2,1-4H3,(H2,25,26,29,30)/t14?,23-/m0/s1.
What are the key properties of (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione?
(5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione has a molecular weight of 465.98 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 139530005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).