N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide

C22H27BrN2O4 — CID 27761676

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
SMILESCCOc1ccccc1OCCCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C22H27BrN2O4/c1-4-28-19-8-5-6-9-20(19)29-13-7-10-22(27)25(3)15-21(26)24-18-12-11-17(23)14-16(18)2/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H,24,26)
InChIKeyGNNACQPTIOSSBU-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.41
Rot. Bonds10

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide (PubChem CID 27761676) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
PubChem CID27761676
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
SMILESCCOc1ccccc1OCCCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C22H27BrN2O4/c1-4-28-19-8-5-6-9-20(19)29-13-7-10-22(27)25(3)15-21(26)24-18-12-11-17(23)14-16(18)2/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H,24,26)
InChIKeyGNNACQPTIOSSBU-UHFFFAOYSA-N
XLogP4.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)butanamide
CID 26071027
4-(4-acetylphenoxy)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylbutanamide
CID 26904768
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 31930851
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-ethoxy-N-methyl-4-propoxybenzamide
CID 27761573
4-(2-ethoxyphenoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 7719430
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-N-methylpropanamide
CID 36913449
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide
CID 24982397
N-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenoxy)propanamide
CID 17425680
N-(4-bromo-2-methylphenyl)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]-methylamino]acetamide
CID 31304940
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
CID 24543863

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide (CID 27761676) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide is CCOc1ccccc1OCCCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide?
The InChIKey is GNNACQPTIOSSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-4-28-19-8-5-6-9-20(19)29-13-7-10-22(27)25(3)15-21(26)24-18-12-11-17(23)14-16(18)2/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H,24,26).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide has a molecular weight of 463.37 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide is sourced from PubChem (CID 27761676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).