(5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione

C25H37N3O5 — CID 42246851

IUPAC(5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@]1(C2CCN(Cc3cccc(OCC)c3O)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C25H37N3O5/c1-3-12-25(23(30)28(24(31)26-25)17-20-8-6-15-33-20)19-10-13-27(14-11-19)16-18-7-5-9-21(22(18)29)32-4-2/h5,7,9,19-20,29H,3-4,6,8,10-17H2,1-2H3,(H,26,31)/t20-,25-/m0/s1
InChIKeyHPVSLFULVWGRIP-CPJSRVTESA-N
MW459.59 g/mol
LogP3.27
Rot. Bonds9

About (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione

(5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione (PubChem CID 42246851) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
PubChem CID42246851
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name(5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
SMILESCCC[C@@]1(C2CCN(Cc3cccc(OCC)c3O)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C25H37N3O5/c1-3-12-25(23(30)28(24(31)26-25)17-20-8-6-15-33-20)19-10-13-27(14-11-19)16-18-7-5-9-21(22(18)29)32-4-2/h5,7,9,19-20,29H,3-4,6,8,10-17H2,1-2H3,(H,26,31)/t20-,25-/m0/s1
InChIKeyHPVSLFULVWGRIP-CPJSRVTESA-N
XLogP3.27
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42381499
5-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45183182
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45182219
5-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
CID 45221618
(5R)-5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42274825
(5S)-5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 26277668
N-[5-[[4-[(4S)-2,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]-4-propylimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
CID 26278516
(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42275318
5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45185507
(5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-(4-piperidin-1-ylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42365882
(5S)-5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42462024
(5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42274286

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione (CID 42246851) is (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione is CCC[C@@]1(C2CCN(Cc3cccc(OCC)c3O)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O.
What is the InChIKey of (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
The InChIKey is HPVSLFULVWGRIP-CPJSRVTESA-N. The full InChI is InChI=1S/C25H37N3O5/c1-3-12-25(23(30)28(24(31)26-25)17-20-8-6-15-33-20)19-10-13-27(14-11-19)16-18-7-5-9-21(22(18)29)32-4-2/h5,7,9,19-20,29H,3-4,6,8,10-17H2,1-2H3,(H,26,31)/t20-,25-/m0/s1.
What are the key properties of (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione?
(5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione has a molecular weight of 459.59 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 42246851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).