2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine

C19H27N5O2 — CID 133480727

IUPAC2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine
SMILESCc1cc(NC(C)CCN2CCN(C)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H27N5O2/c1-14(7-8-23-11-9-22(3)10-12-23)20-17-13-15(2)21-19-16(17)5-4-6-18(19)24(25)26/h4-6,13-14H,7-12H2,1-3H3,(H,20,21)
InChIKeyYGQWKKKCNDKVAA-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.89
Rot. Bonds6

About 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine

2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine (PubChem CID 133480727) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine
PubChem CID133480727
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine
SMILESCc1cc(NC(C)CCN2CCN(C)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H27N5O2/c1-14(7-8-23-11-9-22(3)10-12-23)20-17-13-15(2)21-19-16(17)5-4-6-18(19)24(25)26/h4-6,13-14H,7-12H2,1-3H3,(H,20,21)
InChIKeyYGQWKKKCNDKVAA-UHFFFAOYSA-N
XLogP2.89
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
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-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine
CID 133436966
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 133437098
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133436969
2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine
CID 133480750
2-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-8-nitroquinolin-4-amine
CID 133436733
2,4-dimethyl-8-nitroquinoline
CID 608736
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine?
The IUPAC name of 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine (CID 133480727) is 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine.
What is the SMILES notation for 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine?
The canonical SMILES for 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine is Cc1cc(NC(C)CCN2CCN(C)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine?
The InChIKey is YGQWKKKCNDKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14(7-8-23-11-9-22(3)10-12-23)20-17-13-15(2)21-19-16(17)5-4-6-18(19)24(25)26/h4-6,13-14H,7-12H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine?
2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine has a molecular weight of 357.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine is sourced from PubChem (CID 133480727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).