1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione

C23H27N3O4 — CID 27740983

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
SMILESCCCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-2-5-18-8-10-19(11-9-18)22(27)12-13-23(28)25-16-14-24(15-17-25)20-6-3-4-7-21(20)26(29)30/h3-4,6-11H,2,5,12-17H2,1H3
InChIKeyUBKGKDSASKTHQX-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.86
Rot. Bonds8

About 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione

1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione (PubChem CID 27740983) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
PubChem CID27740983
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
SMILESCCCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H27N3O4/c1-2-5-18-8-10-19(11-9-18)22(27)12-13-23(28)25-16-14-24(15-17-25)20-6-3-4-7-21(20)26(29)30/h3-4,6-11H,2,5,12-17H2,1H3
InChIKeyUBKGKDSASKTHQX-UHFFFAOYSA-N
XLogP3.86
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.86
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

N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 27825980
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
1-(2-nitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 9108511
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 27259279
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 31235669
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione (CID 27740983) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione is CCCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione?
The InChIKey is UBKGKDSASKTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-5-18-8-10-19(11-9-18)22(27)12-13-23(28)25-16-14-24(15-17-25)20-6-3-4-7-21(20)26(29)30/h3-4,6-11H,2,5,12-17H2,1H3.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione?
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione has a molecular weight of 409.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione is sourced from PubChem (CID 27740983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).