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

C20H21BrN4O4 — CID 26678347

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21BrN4O4/c1-12-9-14(21)4-8-16(12)23-19(26)11-24(2)20(27)13-3-7-17(22-15-5-6-15)18(10-13)25(28)29/h3-4,7-10,15,22H,5-6,11H2,1-2H3,(H,23,26)
InChIKeyRYONKZDFWWWWNH-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.95
Rot. Bonds7

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

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide (PubChem CID 26678347) has the molecular formula C20H21BrN4O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
PubChem CID26678347
Molecular FormulaC20H21BrN4O4
Molecular Weight461.32 g/mol
Exact Mass460.07
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21BrN4O4/c1-12-9-14(21)4-8-16(12)23-19(26)11-24(2)20(27)13-3-7-17(22-15-5-6-15)18(10-13)25(28)29/h3-4,7-10,15,22H,5-6,11H2,1-2H3,(H,23,26)
InChIKeyRYONKZDFWWWWNH-UHFFFAOYSA-N
XLogP3.95
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.95
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

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 27761598
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9227101
4-(cyclopropylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9225803
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25163444
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 112791866
4-(cyclopropylamino)-N-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzamide
CID 9368521
N-[(4-chlorophenyl)methyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26594047
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 27739515
4-(cyclopropylamino)-3-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26713720
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222647
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35536063

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide (CID 26678347) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is RYONKZDFWWWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4/c1-12-9-14(21)4-8-16(12)23-19(26)11-24(2)20(27)13-3-7-17(22-15-5-6-15)18(10-13)25(28)29/h3-4,7-10,15,22H,5-6,11H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 461.32 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 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-(cyclopropylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 26678347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).