5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione

C23H31ClN4O3 — CID 121437872

IUPAC5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CCCCC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C23H31ClN4O3/c1-16-7-8-18(24)15-19(16)27-11-13-28(14-12-27)20(29)9-10-23(17-5-3-2-4-6-17)21(30)25-22(31)26-23/h7-8,15,17H,2-6,9-14H2,1H3,(H2,25,26,30,31)
InChIKeyPDOLWTKBVIDFSP-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.24
Rot. Bonds5

About 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione

5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione (PubChem CID 121437872) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione
PubChem CID121437872
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CCCCC3)NC(=O)NC2=O)CC1
InChIInChI=1S/C23H31ClN4O3/c1-16-7-8-18(24)15-19(16)27-11-13-28(14-12-27)20(29)9-10-23(17-5-3-2-4-6-17)21(30)25-22(31)26-23/h7-8,15,17H,2-6,9-14H2,1H3,(H2,25,26,30,31)
InChIKeyPDOLWTKBVIDFSP-UHFFFAOYSA-N
XLogP3.24
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione (CID 121437872) is 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione is Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CCCCC3)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione?
The InChIKey is PDOLWTKBVIDFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-16-7-8-18(24)15-19(16)27-11-13-28(14-12-27)20(29)9-10-23(17-5-3-2-4-6-17)21(30)25-22(31)26-23/h7-8,15,17H,2-6,9-14H2,1H3,(H2,25,26,30,31).
What are the key properties of 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione?
5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione has a molecular weight of 446.98 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclohexylimidazolidine-2,4-dione is sourced from PubChem (CID 121437872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).