1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone

C23H24N4O4 — CID 108731279

IUPAC1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc([N+](=O)[O-])cc3)CC2)nc2c(C)cccc12
InChIInChI=1S/C23H24N4O4/c1-16-4-3-5-20-17(2)14-21(24-23(16)20)25-10-12-26(13-11-25)22(28)15-31-19-8-6-18(7-9-19)27(29)30/h3-9,14H,10-13,15H2,1-2H3
InChIKeyNJNHZMRFHCOLGD-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone

1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 108731279) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID108731279
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc([N+](=O)[O-])cc3)CC2)nc2c(C)cccc12
InChIInChI=1S/C23H24N4O4/c1-16-4-3-5-20-17(2)14-21(24-23(16)20)25-10-12-26(13-11-25)22(28)15-31-19-8-6-18(7-9-19)27(29)30/h3-9,14H,10-13,15H2,1-2H3
InChIKeyNJNHZMRFHCOLGD-UHFFFAOYSA-N
XLogP3.49
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
2-(2,4-dichlorophenoxy)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108754806
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 108731248
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 108754780
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 108731197
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (CID 108731279) is 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is Cc1cc(N2CCN(C(=O)COc3ccc([N+](=O)[O-])cc3)CC2)nc2c(C)cccc12.
What is the InChIKey of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is NJNHZMRFHCOLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16-4-3-5-20-17(2)14-21(24-23(16)20)25-10-12-26(13-11-25)22(28)15-31-19-8-6-18(7-9-19)27(29)30/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 420.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 108731279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).