7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine

C20H21ClN6O2 — CID 52942606

IUPAC7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cccnc1N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H21ClN6O2/c21-15-3-4-16-17(5-7-22-18(16)14-15)23-8-9-25-10-12-26(13-11-25)20-19(27(28)29)2-1-6-24-20/h1-7,14H,8-13H2,(H,22,23)
InChIKeyFXVBNNZFJGHWAY-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.43
Rot. Bonds6

About 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine (PubChem CID 52942606) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine
PubChem CID52942606
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cccnc1N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H21ClN6O2/c21-15-3-4-16-17(5-7-22-18(16)14-15)23-8-9-25-10-12-26(13-11-25)20-19(27(28)29)2-1-6-24-20/h1-7,14H,8-13H2,(H,22,23)
InChIKeyFXVBNNZFJGHWAY-UHFFFAOYSA-N
XLogP3.43
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52949780
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896
7-chloro-N-[2-[4-(N-phenylanilino)piperidin-1-yl]ethyl]quinolin-4-amine
CID 58476711
7-chloro-4-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 26452830
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 167898519
4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
CID 55831081
2-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide
CID 46227175
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine (CID 52942606) is 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine is O=[N+]([O-])c1cccnc1N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The InChIKey is FXVBNNZFJGHWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-15-3-4-16-17(5-7-22-18(16)14-15)23-8-9-25-10-12-26(13-11-25)20-19(27(28)29)2-1-6-24-20/h1-7,14H,8-13H2,(H,22,23).
What are the key properties of 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 412.88 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 52942606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).