N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide

C13H20N4O3 — CID 62171493

IUPACN-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)NCCN(C)C)c1
InChIInChI=1S/C13H20N4O3/c1-4-14-10-5-6-12(17(19)20)11(9-10)13(18)15-7-8-16(2)3/h5-6,9,14H,4,7-8H2,1-3H3,(H,15,18)
InChIKeyIIFGCGOAXMVQLL-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.32
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide

N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide (PubChem CID 62171493) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
PubChem CID62171493
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)NCCN(C)C)c1
InChIInChI=1S/C13H20N4O3/c1-4-14-10-5-6-12(17(19)20)11(9-10)13(18)15-7-8-16(2)3/h5-6,9,14H,4,7-8H2,1-3H3,(H,15,18)
InChIKeyIIFGCGOAXMVQLL-UHFFFAOYSA-N
XLogP1.32
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
5-(ethylamino)-N-methyl-2-nitro-N-propan-2-ylbenzamide
CID 62167053
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
CID 62169452
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
N-ethyl-5-(ethylamino)-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62173773
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
5-(ethylamino)-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62176193
N-[2-(dimethylamino)ethyl]-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63726710
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide (CID 62171493) is N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide is CCNc1ccc([N+](=O)[O-])c(C(=O)NCCN(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide?
The InChIKey is IIFGCGOAXMVQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-14-10-5-6-12(17(19)20)11(9-10)13(18)15-7-8-16(2)3/h5-6,9,14H,4,7-8H2,1-3H3,(H,15,18).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide has a molecular weight of 280.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide is sourced from PubChem (CID 62171493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).