N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine

C21H24N4O3 — CID 6446018

IUPACN',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1cccc2ccc(/C=C/c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C21H24N4O3/c1-3-24(4-2)15-14-22-19-7-5-6-16-8-9-17(23-21(16)19)10-11-18-12-13-20(28-18)25(26)27/h5-13,22H,3-4,14-15H2,1-2H3/b11-10+
InChIKeyYULMHDDMDPWKHH-ZHACJKMWSA-N
MW380.45 g/mol
LogP4.66
Rot. Bonds9

About N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine

N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine (PubChem CID 6446018) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine
PubChem CID6446018
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1cccc2ccc(/C=C/c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C21H24N4O3/c1-3-24(4-2)15-14-22-19-7-5-6-16-8-9-17(23-21(16)19)10-11-18-12-13-20(28-18)25(26)27/h5-13,22H,3-4,14-15H2,1-2H3/b11-10+
InChIKeyYULMHDDMDPWKHH-ZHACJKMWSA-N
XLogP4.66
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.66
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

N',N'-diethyl-N-[2-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]propane-1,3-diamine
CID 24843304
N,N-diethyl-2-[2-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]oxyethanamine
CID 6434485
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
CID 6445032
2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine
CID 121223245
6-nitro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline
CID 154036186
4-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-amine
CID 131858262
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoxaline
CID 5376326
(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
CID 103092876
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
N-(2-methylquinolin-8-yl)-5-nitrofuran-2-carboxamide
CID 2993763
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
2-[(E)-2-(2-ethoxyphenyl)ethenyl]-8-nitroquinoline
CID 6214122

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine (CID 6446018) is N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine is CCN(CC)CCNc1cccc2ccc(/C=C/c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine?
The InChIKey is YULMHDDMDPWKHH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-24(4-2)15-14-22-19-7-5-6-16-8-9-17(23-21(16)19)10-11-18-12-13-20(28-18)25(26)27/h5-13,22H,3-4,14-15H2,1-2H3/b11-10+.
What are the key properties of N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine?
N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine has a molecular weight of 380.45 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine is sourced from PubChem (CID 6446018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).