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

C18H21ClN6O2 — CID 71588239

IUPACN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H21ClN6O2/c1-13-22-12-18(25(26)27)24(13)10-9-23(2)8-7-21-16-5-6-20-17-11-14(19)3-4-15(16)17/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)
InChIKeyOLJDIZLKBFIJDL-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.35
Rot. Bonds8

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

N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine (PubChem CID 71588239) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine
PubChem CID71588239
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H21ClN6O2/c1-13-22-12-18(25(26)27)24(13)10-9-23(2)8-7-21-16-5-6-20-17-11-14(19)3-4-15(16)17/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)
InChIKeyOLJDIZLKBFIJDL-UHFFFAOYSA-N
XLogP3.35
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.35
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

N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]propane-1,3-diamine
CID 71588220
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
N,N'-bis(7-chloroquinolin-4-yl)-N'-[2-[2-[(7-chloroquinolin-4-yl)-[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl-methylamino]ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-[2-[(7-chloroquinolin-4-yl)-[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine
CID 160577871
N',N'-dimethyl-N-(7-nitroquinolin-4-yl)ethane-1,2-diamine
CID 22252609
(2R)-2-[(7-chloroquinolin-4-yl)amino]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]propan-1-ol
CID 71470224
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(N-phenylanilino)ethyl]butane-1,4-diamine
CID 58476704
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid
CID 118735256
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293

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]ethane-1,2-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine (CID 71588239) is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine is Cc1ncc([N+](=O)[O-])n1CCN(C)CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine?
The InChIKey is OLJDIZLKBFIJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-13-22-12-18(25(26)27)24(13)10-9-23(2)8-7-21-16-5-6-20-17-11-14(19)3-4-15(16)17/h3-6,11-12H,7-10H2,1-2H3,(H,20,21).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine?
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]ethane-1,2-diamine has a molecular weight of 388.86 g/mol, XLogP of 3.35, 8 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]ethane-1,2-diamine is sourced from PubChem (CID 71588239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).