1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione

C22H24ClN3O4 — CID 27808939

IUPAC1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C22H24ClN3O4/c1-15-3-4-17(13-16(15)2)21(27)7-8-22(28)25-11-9-24(10-12-25)19-6-5-18(23)14-20(19)26(29)30/h3-6,13-14H,7-12H2,1-2H3
InChIKeyPYTVCIDUWJXGLL-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione (PubChem CID 27808939) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
PubChem CID27808939
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C22H24ClN3O4/c1-15-3-4-17(13-16(15)2)21(27)7-8-22(28)25-11-9-24(10-12-25)19-6-5-18(23)14-20(19)26(29)30/h3-6,13-14H,7-12H2,1-2H3
InChIKeyPYTVCIDUWJXGLL-UHFFFAOYSA-N
XLogP4.18
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione
CID 27808712
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione (CID 27808939) is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1C.
What is the InChIKey of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The InChIKey is PYTVCIDUWJXGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-15-3-4-17(13-16(15)2)21(27)7-8-22(28)25-11-9-24(10-12-25)19-6-5-18(23)14-20(19)26(29)30/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione has a molecular weight of 429.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione is sourced from PubChem (CID 27808939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).