2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane

C21H29ClN4O5 — CID 145108957

IUPAC2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane
SMILESCC.Cc1cc(N2CCN(C(=O)CCC3(CC(=O)O)NC(=O)NC3=O)CC2)ccc1Cl
InChIInChI=1S/C19H23ClN4O5.C2H6/c1-12-10-13(2-3-14(12)20)23-6-8-24(9-7-23)15(25)4-5-19(11-16(26)27)17(28)21-18(29)22-19;1-2/h2-3,10H,4-9,11H2,1H3,(H,26,27)(H2,21,22,28,29);1-2H3
InChIKeyTWXUPQKASRFOMP-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.16
Rot. Bonds6

About 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane

2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane (PubChem CID 145108957) has the molecular formula C21H29ClN4O5 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane
PubChem CID145108957
Molecular FormulaC21H29ClN4O5
Molecular Weight452.94 g/mol
Exact Mass452.18
IUPAC Name2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane
SMILESCC.Cc1cc(N2CCN(C(=O)CCC3(CC(=O)O)NC(=O)NC3=O)CC2)ccc1Cl
InChIInChI=1S/C19H23ClN4O5.C2H6/c1-12-10-13(2-3-14(12)20)23-6-8-24(9-7-23)15(25)4-5-19(11-16(26)27)17(28)21-18(29)22-19;1-2/h2-3,10H,4-9,11H2,1H3,(H,26,27)(H2,21,22,28,29);1-2H3
InChIKeyTWXUPQKASRFOMP-UHFFFAOYSA-N
XLogP2.16
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetate;2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]acetic acid;2-[2-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dioxopyrrolidin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 160837081
5-(aminomethyl)-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437901
3-[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 174993219
(5R)-5-[3-[4-(4-chloro-3,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121449011
5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121448965
5-(4-chlorophenyl)-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437904
5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione
CID 157376376
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-(4-methylsulfanylphenyl)imidazolidine-2,4-dione
CID 137468170
5-ethyl-5-[2-oxo-2-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 24888270
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-[4-[(dimethylamino)methyl]phenyl]imidazolidine-2,4-dione
CID 121437807
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121438005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane?
The IUPAC name of 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane (CID 145108957) is 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane.
What is the SMILES notation for 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane?
The canonical SMILES for 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane is CC.Cc1cc(N2CCN(C(=O)CCC3(CC(=O)O)NC(=O)NC3=O)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane?
The InChIKey is TWXUPQKASRFOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5.C2H6/c1-12-10-13(2-3-14(12)20)23-6-8-24(9-7-23)15(25)4-5-19(11-16(26)27)17(28)21-18(29)22-19;1-2/h2-3,10H,4-9,11H2,1H3,(H,26,27)(H2,21,22,28,29);1-2H3.
What are the key properties of 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane?
2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane has a molecular weight of 452.94 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]acetic acid;ethane is sourced from PubChem (CID 145108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).