8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline

C20H19N5O4 — CID 16608785

IUPAC8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccc4cccnc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O4/c26-24(27)17-6-7-18(19(13-17)25(28)29)23-11-9-22(10-12-23)14-16-4-1-3-15-5-2-8-21-20(15)16/h1-8,13H,9-12,14H2
InChIKeyXHSUBNMWXRVBEG-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.37
Rot. Bonds5

About 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline

8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline (PubChem CID 16608785) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
PubChem CID16608785
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccc4cccnc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O4/c26-24(27)17-6-7-18(19(13-17)25(28)29)23-11-9-22(10-12-23)14-16-4-1-3-15-5-2-8-21-20(15)16/h1-8,13H,9-12,14H2
InChIKeyXHSUBNMWXRVBEG-UHFFFAOYSA-N
XLogP3.37
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16962419
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
CID 171977947
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622948
1-(2,4-dinitrophenyl)azepane
CID 2731658
6,8-dinitroquinoline
CID 11106850
1-(2,4-dinitrophenyl)azocane
CID 9311675
8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]quinoline
CID 18168047
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline?
The IUPAC name of 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline (CID 16608785) is 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline is O=[N+]([O-])c1ccc(N2CCN(Cc3cccc4cccnc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline?
The InChIKey is XHSUBNMWXRVBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c26-24(27)17-6-7-18(19(13-17)25(28)29)23-11-9-22(10-12-23)14-16-4-1-3-15-5-2-8-21-20(15)16/h1-8,13H,9-12,14H2.
What are the key properties of 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline?
8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline has a molecular weight of 393.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 16608785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).