3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide

C18H19BrN2O3 — CID 86851764

IUPAC3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide
SMILESCc1ccc(OCCC(=O)Nc2cccc(C(N)=O)c2C)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-11-6-7-16(14(19)10-11)24-9-8-17(22)21-15-5-3-4-13(12(15)2)18(20)23/h3-7,10H,8-9H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyFFQOPUYRRQQNAS-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.57
Rot. Bonds6

About 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide

3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide (PubChem CID 86851764) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide
PubChem CID86851764
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide
SMILESCc1ccc(OCCC(=O)Nc2cccc(C(N)=O)c2C)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-11-6-7-16(14(19)10-11)24-9-8-17(22)21-15-5-3-4-13(12(15)2)18(20)23/h3-7,10H,8-9H2,1-2H3,(H2,20,23)(H,21,22)
InChIKeyFFQOPUYRRQQNAS-UHFFFAOYSA-N
XLogP3.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2,4-dichlorophenoxy)propanoylamino]-2-methylbenzamide
CID 87036675
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
CID 3291331
N-(3-acetamido-2-methylphenyl)-2-(2-bromo-4-methylphenoxy)acetamide
CID 24673628
4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
CID 56820513
4-(2-bromo-4-methylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 19202702
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
N-(2-bromo-4-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 17395169
3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119503723
N-(2-acetylphenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 4803683
3-[(2-chloroacetyl)amino]-2-methylbenzamide
CID 43698457
4-(2-bromo-4-methylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]butanamide
CID 19201602
N-(2-bromo-5-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 82712318

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide?
The IUPAC name of 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide (CID 86851764) is 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide.
What is the SMILES notation for 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide?
The canonical SMILES for 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide is Cc1ccc(OCCC(=O)Nc2cccc(C(N)=O)c2C)c(Br)c1.
What is the InChIKey of 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide?
The InChIKey is FFQOPUYRRQQNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-11-6-7-16(14(19)10-11)24-9-8-17(22)21-15-5-3-4-13(12(15)2)18(20)23/h3-7,10H,8-9H2,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide?
3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide has a molecular weight of 391.27 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide is sourced from PubChem (CID 86851764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).