lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene

C29H30LiN5O3-2 — CID 178177916

IUPAClithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene
SMILESO=[N+]([O-])c1[c-]cccc1.[CH2-]CN(C[CH2-])Cc1ccccc1C(=O)Nc1ccc2nc(C)c(C)c(N)c2c1.[Li+]
InChIInChI=1S/C23H26N4O.C6H4NO2.Li/c1-5-27(6-2)14-17-9-7-8-10-19(17)23(28)26-18-11-12-21-20(13-18)22(24)15(3)16(4)25-21;8-7(9)6-4-2-1-3-5-6;/h7-13H,1-2,5-6,14H2,3-4H3,(H2,24,25)(H,26,28);1-4H;/q-2;-1;+1
InChIKeyHIMLDRHTRPPHTB-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.56
Rot. Bonds7

About lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene

lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene (PubChem CID 178177916) has the molecular formula C29H30LiN5O3-2 and a molecular weight of 503.53 g/mol. Its IUPAC name is lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene.

Molecular Properties

Compound Namelithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene
PubChem CID178177916
Molecular FormulaC29H30LiN5O3-2
Molecular Weight503.53 g/mol
Exact Mass503.25
IUPAC Namelithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene
SMILESO=[N+]([O-])c1[c-]cccc1.[CH2-]CN(C[CH2-])Cc1ccccc1C(=O)Nc1ccc2nc(C)c(C)c(N)c2c1.[Li+]
InChIInChI=1S/C23H26N4O.C6H4NO2.Li/c1-5-27(6-2)14-17-9-7-8-10-19(17)23(28)26-18-11-12-21-20(13-18)22(24)15(3)16(4)25-21;8-7(9)6-4-2-1-3-5-6;/h7-13H,1-2,5-6,14H2,3-4H3,(H2,24,25)(H,26,28);1-4H;/q-2;-1;+1
InChIKeyHIMLDRHTRPPHTB-UHFFFAOYSA-N
XLogP2.56
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-(4-amino-2,3-dimethylquinolin-6-yl)-2-[(4-fluorophenoxy)methyl]benzamide
CID 11247011
N-(4-amino-2-methylquinolin-6-yl)-2-[(2-nitrophenoxy)methyl]benzamide
CID 22083452
N-(4-amino-2-methylquinolin-6-yl)-2-benzylbenzamide
CID 10546941
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-chloroanilino)methyl]benzamide;dihydrochloride
CID 160523492
N-(4-amino-2-methylquinolin-6-yl)-2-(4-phenylbutyl)benzamide;hydrochloride
CID 162308221
4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]benzoic acid;hydrochloride
CID 69240476
N-(4-amino-2-methylquinolin-6-yl)-2-[(3-fluorophenoxy)methyl]benzamide;hydrochloride
CID 22397066
N-(4-amino-2-methylquinolin-6-yl)-2-[(2-methoxyphenoxy)methyl]benzamide
CID 22083450
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 22083465
N-(4-amino-2-ethylquinolin-6-yl)-2-[(2-chloro-4-ethylphenoxy)methyl]benzamide;ethane;hydrochloride
CID 159636156
N-(4-amino-2-methylquinolin-6-yl)-2-[(2-chloro-4-ethylphenoxy)methyl]benzamide;hydrochloride
CID 22397054
[4-[[2-[(4-amino-2-methylquinolin-6-yl)carbamoyl]phenyl]methoxy]phenyl]methyl acetate;hydrochloride
CID 22397041

Frequently Asked Questions

What is the IUPAC name of lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene?
The IUPAC name of lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene (CID 178177916) is lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene.
What is the SMILES notation for lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene?
The canonical SMILES for lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene is O=[N+]([O-])c1[c-]cccc1.[CH2-]CN(C[CH2-])Cc1ccccc1C(=O)Nc1ccc2nc(C)c(C)c(N)c2c1.[Li+].
What is the InChIKey of lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene?
The InChIKey is HIMLDRHTRPPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C6H4NO2.Li/c1-5-27(6-2)14-17-9-7-8-10-19(17)23(28)26-18-11-12-21-20(13-18)22(24)15(3)16(4)25-21;8-7(9)6-4-2-1-3-5-6;/h7-13H,1-2,5-6,14H2,3-4H3,(H2,24,25)(H,26,28);1-4H;/q-2;-1;+1.
What are the key properties of lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene?
lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene has a molecular weight of 503.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(4-amino-2,3-dimethylquinolin-6-yl)-2-[[di(ethyl)amino]methyl]benzamide;nitrobenzene is sourced from PubChem (CID 178177916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).