N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide

C18H17Cl2N3O4 — CID 24553223

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O4/c1-3-22(10-16(24)21-17-13(19)5-4-6-14(17)20)18(25)12-8-7-11(2)15(9-12)23(26)27/h4-9H,3,10H2,1-2H3,(H,21,24)
InChIKeyMJIQFOWCSKJTSX-UHFFFAOYSA-N
MW410.26 g/mol
LogP4.31
Rot. Bonds6

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide (PubChem CID 24553223) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
PubChem CID24553223
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O4/c1-3-22(10-16(24)21-17-13(19)5-4-6-14(17)20)18(25)12-8-7-11(2)15(9-12)23(26)27/h4-9H,3,10H2,1-2H3,(H,21,24)
InChIKeyMJIQFOWCSKJTSX-UHFFFAOYSA-N
XLogP4.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 42732137
N-(2-chloro-6-methylphenyl)-4-methyl-3-nitrobenzamide
CID 711319
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 27807402
4-tert-butyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylbenzamide
CID 25313738
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 42732736
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7769709
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-phenoxybenzamide
CID 25313751
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 25314718
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 1052547

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide (CID 24553223) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
The InChIKey is MJIQFOWCSKJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c1-3-22(10-16(24)21-17-13(19)5-4-6-14(17)20)18(25)12-8-7-11(2)15(9-12)23(26)27/h4-9H,3,10H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide has a molecular weight of 410.26 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 24553223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).