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

C21H22ClN5O2 — CID 52949780

IUPAC7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H22ClN5O2/c22-16-5-6-17-18(7-8-23-19(17)15-16)24-9-10-25-11-13-26(14-12-25)20-3-1-2-4-21(20)27(28)29/h1-8,15H,9-14H2,(H,23,24)
InChIKeyJTMLJKIXHOMLQN-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.03
Rot. Bonds6

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

7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine (PubChem CID 52949780) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
PubChem CID52949780
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H22ClN5O2/c22-16-5-6-17-18(7-8-23-19(17)15-16)24-9-10-25-11-13-26(14-12-25)20-3-1-2-4-21(20)27(28)29/h1-8,15H,9-14H2,(H,23,24)
InChIKeyJTMLJKIXHOMLQN-UHFFFAOYSA-N
XLogP4.03
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.03
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

7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52942606
7-chloro-4-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 26452830
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
7-chloro-N-[2-[4-(N-phenylanilino)piperidin-1-yl]ethyl]quinolin-4-amine
CID 58476711
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine
CID 46929448
3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 56950822
N-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-7-chloroquinolin-4-amine
CID 11997893
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896
1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 56950680
(2R)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 71594573

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine (CID 52949780) is 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine is O=[N+]([O-])c1ccccc1N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
The InChIKey is JTMLJKIXHOMLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-16-5-6-17-18(7-8-23-19(17)15-16)24-9-10-25-11-13-26(14-12-25)20-3-1-2-4-21(20)27(28)29/h1-8,15H,9-14H2,(H,23,24).
What are the key properties of 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 411.89 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 52949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).