4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide

C21H25BrN4O3 — CID 36639429

IUPAC4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-3-26(13-20(28)25-18-9-6-16(22)12-14(18)2)11-10-19(27)24-17-7-4-15(5-8-17)21(23)29/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,29)(H,24,27)(H,25,28)
InChIKeyCZPBVMWIXHIMCG-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.15
Rot. Bonds9

About 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide

4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide (PubChem CID 36639429) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide
PubChem CID36639429
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-3-26(13-20(28)25-18-9-6-16(22)12-14(18)2)11-10-19(27)24-17-7-4-15(5-8-17)21(23)29/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,29)(H,24,27)(H,25,28)
InChIKeyCZPBVMWIXHIMCG-UHFFFAOYSA-N
XLogP3.15
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzamide
CID 31378107
4-[3-[[2-(3,4-dimethylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide
CID 36638223
N-(4-bromo-2-methylphenyl)-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 31994430
3-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-(4-acetylphenyl)propanamide
CID 24588858
N-(4-bromo-2-methylphenyl)-3-(N-ethylanilino)propanamide
CID 109036567
2-[[2-(4-carbamoylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012683
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
4-[3-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-ethylamino]propanoylamino]benzamide
CID 36638338
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-propylamino]-N-propylacetamide
CID 87018457
2-[2-aminoethyl(ethyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 114231146
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 31378015
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide?
The IUPAC name of 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide (CID 36639429) is 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide is CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide?
The InChIKey is CZPBVMWIXHIMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-3-26(13-20(28)25-18-9-6-16(22)12-14(18)2)11-10-19(27)24-17-7-4-15(5-8-17)21(23)29/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,29)(H,24,27)(H,25,28).
What are the key properties of 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide?
4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide has a molecular weight of 461.36 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-ethylamino]propanoylamino]benzamide is sourced from PubChem (CID 36639429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).