N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide

C21H24BrClN2O3 — CID 17174576

IUPACN-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)Oc2c(C)cc(Br)cc2C)c1
InChIInChI=1S/C21H24BrClN2O3/c1-5-6-19(26)24-16-7-8-17(23)18(11-16)25-21(27)14(4)28-20-12(2)9-15(22)10-13(20)3/h7-11,14H,5-6H2,1-4H3,(H,24,26)(H,25,27)
InChIKeySTJAOQFUUKNNDR-UHFFFAOYSA-N
MW467.79 g/mol
LogP5.86
Rot. Bonds7

About N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide

N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide (PubChem CID 17174576) has the molecular formula C21H24BrClN2O3 and a molecular weight of 467.79 g/mol. Its IUPAC name is N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide
PubChem CID17174576
Molecular FormulaC21H24BrClN2O3
Molecular Weight467.79 g/mol
Exact Mass466.07
IUPAC NameN-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)Oc2c(C)cc(Br)cc2C)c1
InChIInChI=1S/C21H24BrClN2O3/c1-5-6-19(26)24-16-7-8-17(23)18(11-16)25-21(27)14(4)28-20-12(2)9-15(22)10-13(20)3/h7-11,14H,5-6H2,1-4H3,(H,24,26)(H,25,27)
InChIKeySTJAOQFUUKNNDR-UHFFFAOYSA-N
XLogP5.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.79
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chlorophenyl]butanamide
CID 17174596
N-[4-[[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
CID 4961142
N-[4-[2-(2,6-dimethylphenoxy)propanoylamino]phenyl]butanamide
CID 17202534
N-(4-acetamidophenyl)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 4960935
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N-ethylbenzamide
CID 17234385
N-[3-[[2-(butan-2-ylamino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54829100
(2S)-2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 7917269
N-[2-chloro-5-(propanoylamino)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3252101
N-[3-[[2-(3-bromoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54840369
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
4-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-N,N-dipropylbenzamide
CID 17196225

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide?
The IUPAC name of N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide (CID 17174576) is N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide.
What is the SMILES notation for N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide?
The canonical SMILES for N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)Oc2c(C)cc(Br)cc2C)c1.
What is the InChIKey of N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide?
The InChIKey is STJAOQFUUKNNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O3/c1-5-6-19(26)24-16-7-8-17(23)18(11-16)25-21(27)14(4)28-20-12(2)9-15(22)10-13(20)3/h7-11,14H,5-6H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide?
N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide has a molecular weight of 467.79 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]-4-chlorophenyl]butanamide is sourced from PubChem (CID 17174576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).