4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide

C23H29BrN2O5 — CID 24982397

IUPAC4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C23H29BrN2O5/c1-4-29-20-13-10-18(15-21(20)30-5-2)25-22(27)16-26(3)23(28)7-6-14-31-19-11-8-17(24)9-12-19/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,27)
InChIKeyFJDWSLMXFVCCEB-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.50
Rot. Bonds12

About 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide

4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide (PubChem CID 24982397) has the molecular formula C23H29BrN2O5 and a molecular weight of 493.40 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide
PubChem CID24982397
Molecular FormulaC23H29BrN2O5
Molecular Weight493.40 g/mol
Exact Mass492.13
IUPAC Name4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C23H29BrN2O5/c1-4-29-20-13-10-18(15-21(20)30-5-2)25-22(27)16-26(3)23(28)7-6-14-31-19-11-8-17(24)9-12-19/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,27)
InChIKeyFJDWSLMXFVCCEB-UHFFFAOYSA-N
XLogP4.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylhexanamide
CID 43007494
N-[4-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
CID 39757435
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-4-(4-ethylphenyl)-N-methyl-4-oxobutanamide
CID 30808188
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 27761676
4-(2-ethoxyphenoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 7719430
2-(4-bromoanilino)-N-(3,4-diethoxyphenyl)acetamide
CID 9080322
2-bromo-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 2475779
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
CID 31185812
N-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenoxy)butanamide
CID 9103080
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(4-methylphenoxy)propanamide
CID 9492849
N-[2-(3-chloroanilino)-2-oxoethyl]-4-(4-methoxyphenoxy)-N-methylbutanamide
CID 38624172
4-(4-acetylphenoxy)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylbutanamide
CID 26904768

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide (CID 24982397) is 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide is CCOc1ccc(NC(=O)CN(C)C(=O)CCCOc2ccc(Br)cc2)cc1OCC.
What is the InChIKey of 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide?
The InChIKey is FJDWSLMXFVCCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O5/c1-4-29-20-13-10-18(15-21(20)30-5-2)25-22(27)16-26(3)23(28)7-6-14-31-19-11-8-17(24)9-12-19/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,27).
What are the key properties of 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide?
4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide has a molecular weight of 493.40 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbutanamide is sourced from PubChem (CID 24982397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).