N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine

C19H23ClN6O2 — CID 71588220

IUPACN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H23ClN6O2/c1-14-23-13-19(26(27)28)25(14)11-10-24(2)9-3-7-21-17-6-8-22-18-12-15(20)4-5-16(17)18/h4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,21,22)
InChIKeyYZSBLBGSRJXUJG-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.74
Rot. Bonds9

About N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine (PubChem CID 71588220) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine
PubChem CID71588220
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H23ClN6O2/c1-14-23-13-19(26(27)28)25(14)11-10-24(2)9-3-7-21-17-6-8-22-18-12-15(20)4-5-16(17)18/h4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,21,22)
InChIKeyYZSBLBGSRJXUJG-UHFFFAOYSA-N
XLogP3.74
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine
CID 71588239
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N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
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CID 58476704
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
CID 42743625
N'-methyl-N-(7-methylquinolin-4-yl)-N'-[6-[(7-methylquinolin-4-yl)amino]hexyl]hexane-1,6-diamine
CID 130467289
(Z)-N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 66988429
2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
CID 11846809

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine (CID 71588220) is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine is Cc1ncc([N+](=O)[O-])n1CCN(C)CCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine?
The InChIKey is YZSBLBGSRJXUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-14-23-13-19(26(27)28)25(14)11-10-24(2)9-3-7-21-17-6-8-22-18-12-15(20)4-5-16(17)18/h4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,21,22).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine has a molecular weight of 402.89 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 71588220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).