2-(4-butylpiperazin-1-yl)-6-nitroquinoline

C17H22N4O2 — CID 73265420

IUPAC2-(4-butylpiperazin-1-yl)-6-nitroquinoline
SMILESCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C17H22N4O2/c1-2-3-8-19-9-11-20(12-10-19)17-7-4-14-13-15(21(22)23)5-6-16(14)18-17/h4-7,13H,2-3,8-12H2,1H3
InChIKeyBRBSBILYYQGVNZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.07
Rot. Bonds5

About 2-(4-butylpiperazin-1-yl)-6-nitroquinoline

2-(4-butylpiperazin-1-yl)-6-nitroquinoline (PubChem CID 73265420) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-butylpiperazin-1-yl)-6-nitroquinoline.

Molecular Properties

Compound Name2-(4-butylpiperazin-1-yl)-6-nitroquinoline
PubChem CID73265420
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(4-butylpiperazin-1-yl)-6-nitroquinoline
SMILESCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C17H22N4O2/c1-2-3-8-19-9-11-20(12-10-19)17-7-4-14-13-15(21(22)23)5-6-16(14)18-17/h4-7,13H,2-3,8-12H2,1H3
InChIKeyBRBSBILYYQGVNZ-UHFFFAOYSA-N
XLogP3.07
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.07
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

2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 133277799
1-(6-nitroquinolin-2-yl)azetidin-3-ol
CID 63282678
N-methyl-1-(6-nitroquinolin-2-yl)pyrrolidin-3-amine
CID 115300813
3-[4-(6-methylquinolin-2-yl)piperazin-1-yl]propan-1-amine
CID 82166206
N-methyl-1-(6-nitroquinolin-2-yl)piperidin-3-amine
CID 62545842
2-(2,3-dimethylpyrrolidin-1-yl)-6-nitroquinoline
CID 133357796
N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide
CID 96567403
N-cyclopentyl-2-[4-(6-nitroquinolin-2-yl)piperazin-1-yl]propanamide
CID 133287688
(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-ol
CID 107225336
6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine
CID 11619309
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylpiperazin-1-yl)-6-nitroquinoline?
The IUPAC name of 2-(4-butylpiperazin-1-yl)-6-nitroquinoline (CID 73265420) is 2-(4-butylpiperazin-1-yl)-6-nitroquinoline.
What is the SMILES notation for 2-(4-butylpiperazin-1-yl)-6-nitroquinoline?
The canonical SMILES for 2-(4-butylpiperazin-1-yl)-6-nitroquinoline is CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 2-(4-butylpiperazin-1-yl)-6-nitroquinoline?
The InChIKey is BRBSBILYYQGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-3-8-19-9-11-20(12-10-19)17-7-4-14-13-15(21(22)23)5-6-16(14)18-17/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 2-(4-butylpiperazin-1-yl)-6-nitroquinoline?
2-(4-butylpiperazin-1-yl)-6-nitroquinoline has a molecular weight of 314.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylpiperazin-1-yl)-6-nitroquinoline is sourced from PubChem (CID 73265420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).