N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide

C19H21BrN4O4 — CID 27761598

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21BrN4O4/c1-12-9-14(20)6-7-15(12)21-18(25)11-23(4)19(26)13-5-8-16(22(2)3)17(10-13)24(27)28/h5-10H,11H2,1-4H3,(H,21,25)
InChIKeyPKOAJBXKGCKWIG-UHFFFAOYSA-N
MW449.31 g/mol
LogP3.44
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide (PubChem CID 27761598) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
PubChem CID27761598
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21BrN4O4/c1-12-9-14(20)6-7-15(12)21-18(25)11-23(4)19(26)13-5-8-16(22(2)3)17(10-13)24(27)28/h5-10H,11H2,1-4H3,(H,21,25)
InChIKeyPKOAJBXKGCKWIG-UHFFFAOYSA-N
XLogP3.44
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26678347
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25163444
4-(dimethylamino)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9431432
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35536063
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
CID 166353668
N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
CID 133478185
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-N-methyl-4-propoxybenzamide
CID 27761573
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9160779

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide (CID 27761598) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is PKOAJBXKGCKWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-12-9-14(20)6-7-15(12)21-18(25)11-23(4)19(26)13-5-8-16(22(2)3)17(10-13)24(27)28/h5-10H,11H2,1-4H3,(H,21,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 449.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 27761598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).