N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide

C13H14N4O3 — CID 134023564

IUPACN-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
SMILESCCN(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3/c1-3-15(2)13(18)10-4-5-11(12(8-10)17(19)20)16-7-6-14-9-16/h4-9H,3H2,1-2H3
InChIKeyOELHUTQMCBZMJD-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.87
Rot. Bonds4

About N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide

N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide (PubChem CID 134023564) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
PubChem CID134023564
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
SMILESCCN(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3/c1-3-15(2)13(18)10-4-5-11(12(8-10)17(19)20)16-7-6-14-9-16/h4-9H,3H2,1-2H3
InChIKeyOELHUTQMCBZMJD-UHFFFAOYSA-N
XLogP1.87
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
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

N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39280929
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60584327

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The IUPAC name of N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide (CID 134023564) is N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide is CCN(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The InChIKey is OELHUTQMCBZMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-15(2)13(18)10-4-5-11(12(8-10)17(19)20)16-7-6-14-9-16/h4-9H,3H2,1-2H3.
What are the key properties of N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 134023564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).