6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine

C21H23N5O2 — CID 11619309

IUPAC6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCN3CCN(c4ccccc4)CC3)ccc2c1
InChIInChI=1S/C21H23N5O2/c27-26(28)19-7-8-20-17(16-19)6-9-21(23-20)22-10-11-24-12-14-25(15-13-24)18-4-2-1-3-5-18/h1-9,16H,10-15H2,(H,22,23)
InChIKeyFMSMFWKHVKLMFL-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.38
Rot. Bonds6

About 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine

6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine (PubChem CID 11619309) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine.

Molecular Properties

Compound Name6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine
PubChem CID11619309
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCCN3CCN(c4ccccc4)CC3)ccc2c1
InChIInChI=1S/C21H23N5O2/c27-26(28)19-7-8-20-17(16-19)6-9-21(23-20)22-10-11-24-12-14-25(15-13-24)18-4-2-1-3-5-18/h1-9,16H,10-15H2,(H,22,23)
InChIKeyFMSMFWKHVKLMFL-UHFFFAOYSA-N
XLogP3.38
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.38
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

2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
6-nitro-N-propylquinolin-2-amine
CID 43450859
N-(2-imidazol-1-ylethyl)-6-nitroquinolin-2-amine
CID 61324302
2-[4-[[(6-nitroquinolin-2-yl)amino]methyl]piperidin-1-yl]ethanol
CID 133281367
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine
CID 115631435
N-benzyl-3-[(6-nitroquinolin-2-yl)amino]propanamide
CID 133279470
5-[(6-nitroquinolin-2-yl)amino]pentan-1-ol
CID 107302495
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
CID 133351321
N-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-6-nitroquinolin-2-amine
CID 97221261
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine?
The IUPAC name of 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine (CID 11619309) is 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine.
What is the SMILES notation for 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine?
The canonical SMILES for 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine is O=[N+]([O-])c1ccc2nc(NCCN3CCN(c4ccccc4)CC3)ccc2c1.
What is the InChIKey of 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine?
The InChIKey is FMSMFWKHVKLMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-26(28)19-7-8-20-17(16-19)6-9-21(23-20)22-10-11-24-12-14-25(15-13-24)18-4-2-1-3-5-18/h1-9,16H,10-15H2,(H,22,23).
What are the key properties of 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine?
6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine has a molecular weight of 377.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine is sourced from PubChem (CID 11619309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).