N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide

C20H22BrN3O6 — CID 35536063

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C20H22BrN3O6/c1-5-30-18-10-16(24(27)28)14(9-17(18)29-4)20(26)23(3)11-19(25)22-15-7-6-13(21)8-12(15)2/h6-10H,5,11H2,1-4H3,(H,22,25)
InChIKeyWKFCYXGOVHVUPV-UHFFFAOYSA-N
MW480.32 g/mol
LogP3.78
Rot. Bonds8

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide (PubChem CID 35536063) has the molecular formula C20H22BrN3O6 and a molecular weight of 480.32 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
PubChem CID35536063
Molecular FormulaC20H22BrN3O6
Molecular Weight480.32 g/mol
Exact Mass479.07
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C20H22BrN3O6/c1-5-30-18-10-16(24(27)28)14(9-17(18)29-4)20(26)23(3)11-19(25)22-15-7-6-13(21)8-12(15)2/h6-10H,5,11H2,1-4H3,(H,22,25)
InChIKeyWKFCYXGOVHVUPV-UHFFFAOYSA-N
XLogP3.78
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466348
N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532466
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-N-methyl-4-propoxybenzamide
CID 27761573
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 27761598
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-methoxy-N-methylpyridine-3-carboxamide
CID 134034240
N-(4-bromo-2-methylphenyl)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]-methylamino]acetamide
CID 31304940
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916364
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26678347

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide (CID 35536063) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1OC.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide?
The InChIKey is WKFCYXGOVHVUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O6/c1-5-30-18-10-16(24(27)28)14(9-17(18)29-4)20(26)23(3)11-19(25)22-15-7-6-13(21)8-12(15)2/h6-10H,5,11H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide has a molecular weight of 480.32 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 35536063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).