N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid

C23H36N4O8 — CID 110193982

IUPACN-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid
SMILESCCN(CC)CCN(CC(=O)N(C(C)C)C(C)C)C(=O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H34N4O4.C2H2O4/c1-7-22(8-2)13-14-23(15-20(26)24(16(3)4)17(5)6)21(27)18-9-11-19(12-10-18)25(28)29;3-1(4)2(5)6/h9-12,16-17H,7-8,13-15H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyNLUDTEZDWWKWIN-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.18
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid

N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid (PubChem CID 110193982) has the molecular formula C23H36N4O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid
PubChem CID110193982
Molecular FormulaC23H36N4O8
Molecular Weight496.56 g/mol
Exact Mass496.25
IUPAC NameN-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid
SMILESCCN(CC)CCN(CC(=O)N(C(C)C)C(C)C)C(=O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H34N4O4.C2H2O4/c1-7-22(8-2)13-14-23(15-20(26)24(16(3)4)17(5)6)21(27)18-9-11-19(12-10-18)25(28)29;3-1(4)2(5)6/h9-12,16-17H,7-8,13-15H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyNLUDTEZDWWKWIN-UHFFFAOYSA-N
XLogP2.18
TPSA161.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
CID 18531946
N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
CID 110169527
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
3-[[2-(dicyclohexylamino)-2-oxoethyl]-(4-nitrobenzoyl)amino]propyl-diethylazanium chloride
CID 110168580
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid (CID 110193982) is N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid is CCN(CC)CCN(CC(=O)N(C(C)C)C(C)C)C(=O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid?
The InChIKey is NLUDTEZDWWKWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.C2H2O4/c1-7-22(8-2)13-14-23(15-20(26)24(16(3)4)17(5)6)21(27)18-9-11-19(12-10-18)25(28)29;3-1(4)2(5)6/h9-12,16-17H,7-8,13-15H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid?
N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid has a molecular weight of 496.56 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid is sourced from PubChem (CID 110193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).