N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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

C38H46Cl2N12O4 — CID 71588219

IUPACN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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
SMILESCc1nc([N+](=O)[O-])cn1CCN(C)CCCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCN(C)CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/2C19H23ClN6O2/c1-14-23-19(26(27)28)13-25(14)11-10-24(2)9-3-7-21-17-6-8-22-18-12-15(20)4-5-16(17)18;1-14-23-13-19(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/h2*4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,21,22)
InChIKeyYKSCUDWHJFGJAJ-UHFFFAOYSA-N
MW805.77 g/mol
LogP7.47
Rot. Bonds18

About N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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

N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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 71588219) has the molecular formula C38H46Cl2N12O4 and a molecular weight of 805.77 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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 CID71588219
Molecular FormulaC38H46Cl2N12O4
Molecular Weight805.77 g/mol
Exact Mass804.31
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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
SMILESCc1nc([N+](=O)[O-])cn1CCN(C)CCCNc1ccnc2cc(Cl)ccc12.Cc1ncc([N+](=O)[O-])n1CCN(C)CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/2C19H23ClN6O2/c1-14-23-19(26(27)28)13-25(14)11-10-24(2)9-3-7-21-17-6-8-22-18-12-15(20)4-5-16(17)18;1-14-23-13-19(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/h2*4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,21,22)
InChIKeyYKSCUDWHJFGJAJ-UHFFFAOYSA-N
XLogP7.47
TPSA178.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.77
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine
CID 9957049
Chir-98023
CID 9847557
6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 53396311
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142505
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142614
4-(3-(2-Nitro-1-imidazolyl)-propylamino)-7-chloroquinoline hydrochloride
CID 398939
N-[(4-chlorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728880
9-[3-(2-Nitroamidazol-1-yl)propyl]amino-1-nitroacridine.HCl
CID 385364
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 9806637
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 18334995
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18334996
N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18334999

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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 (CID 71588219) is N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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 is Cc1nc([N+](=O)[O-])cn1CCN(C)CCCNc1ccnc2cc(Cl)ccc12.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-4-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?
The InChIKey is YKSCUDWHJFGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23ClN6O2/c1-14-23-19(26(27)28)13-25(14)11-10-24(2)9-3-7-21-17-6-8-22-18-12-15(20)4-5-16(17)18;1-14-23-13-19(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/h2*4-6,8,12-13H,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-4-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?
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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 805.77 g/mol, XLogP of 7.47, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(2-methyl-4-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 is sourced from PubChem (CID 71588219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).