N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide

C20H23BrN2O3 — CID 8500146

IUPACN-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C20H23BrN2O3/c1-3-26-18-8-5-4-7-16(18)20(25)22-12-6-9-19(24)23-15-10-11-17(21)14(2)13-15/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMTYUGFLZBCKUGW-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.30
Rot. Bonds8

About N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide

N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 8500146) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
PubChem CID8500146
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC NameN-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C20H23BrN2O3/c1-3-26-18-8-5-4-7-16(18)20(25)22-12-6-9-19(24)23-15-10-11-17(21)14(2)13-15/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMTYUGFLZBCKUGW-UHFFFAOYSA-N
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-acetylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 9078863
2-ethoxy-N-[4-[4-(methylcarbamoyl)anilino]-4-oxobutyl]benzamide
CID 9091546
N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 55532439
2-ethoxy-N-[4-(3-nitroanilino)-4-oxobutyl]benzamide
CID 9070894
2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide
CID 9077017
2-ethoxy-N-[4-(2-ethylanilino)-4-oxobutyl]benzamide
CID 8565305
2-ethoxy-N-[4-(2-ethoxy-4-fluoroanilino)-4-oxobutyl]benzamide
CID 87006201
2-ethoxy-N-[4-(3-hydroxypropylamino)-4-oxobutyl]benzamide
CID 78854842
2-ethoxy-N-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-4-oxobutyl]benzamide
CID 9148068
4-(2-aminophenoxy)-N-(4-bromo-3-methylphenyl)butanamide
CID 84551757
N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]-2-ethoxybenzamide
CID 31183094
N-[4-(2,3-dichloroanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 26586169

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide (CID 8500146) is N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is MTYUGFLZBCKUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-26-18-8-5-4-7-16(18)20(25)22-12-6-9-19(24)23-15-10-11-17(21)14(2)13-15/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide?
N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 419.32 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 8500146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).