2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone

C18H23N5O3 — CID 133436628

IUPAC2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CN(C)C)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H23N5O3/c1-13-11-16(14-5-4-6-15(23(25)26)18(14)19-13)21-7-9-22(10-8-21)17(24)12-20(2)3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyDBZLJHVOWRZRTQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.66
Rot. Bonds4

About 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone

2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone (PubChem CID 133436628) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
PubChem CID133436628
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CN(C)C)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H23N5O3/c1-13-11-16(14-5-4-6-15(23(25)26)18(14)19-13)21-7-9-22(10-8-21)17(24)12-20(2)3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyDBZLJHVOWRZRTQ-UHFFFAOYSA-N
XLogP1.66
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.66
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

1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone
CID 133437305
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436520
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109
N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide
CID 133437306
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
CID 133437075
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone (CID 133436628) is 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)CN(C)C)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is DBZLJHVOWRZRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-11-16(14-5-4-6-15(23(25)26)18(14)19-13)21-7-9-22(10-8-21)17(24)12-20(2)3/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone?
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 357.41 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 133436628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).