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

C21H29ClN4O3 — CID 121437884

IUPAC5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C(C)(C)C)NC(=O)NC2=O)CC1
InChIInChI=1S/C21H29ClN4O3/c1-14-5-6-15(22)13-16(14)25-9-11-26(12-10-25)17(27)7-8-21(20(2,3)4)18(28)23-19(29)24-21/h5-6,13H,7-12H2,1-4H3,(H2,23,24,28,29)
InChIKeyKCRIBYUUFKOBEQ-UHFFFAOYSA-N
MW420.94 g/mol
LogP2.70
Rot. Bonds4

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

5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 121437884) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID121437884
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C(C)(C)C)NC(=O)NC2=O)CC1
InChIInChI=1S/C21H29ClN4O3/c1-14-5-6-15(22)13-16(14)25-9-11-26(12-10-25)17(27)7-8-21(20(2,3)4)18(28)23-19(29)24-21/h5-6,13H,7-12H2,1-4H3,(H2,23,24,28,29)
InChIKeyKCRIBYUUFKOBEQ-UHFFFAOYSA-N
XLogP2.70
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.70
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-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 121437884) is 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C(C)(C)C)NC(=O)NC2=O)CC1.
What is the InChIKey of 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is KCRIBYUUFKOBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-14-5-6-15(22)13-16(14)25-9-11-26(12-10-25)17(27)7-8-21(20(2,3)4)18(28)23-19(29)24-21/h5-6,13H,7-12H2,1-4H3,(H2,23,24,28,29).
What are the key properties of 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 420.94 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 121437884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).