methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate

C16H22BrNO4 — CID 78888417

IUPACmethyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C(C)Oc1ccc(C)cc1Br)C(C)C
InChIInChI=1S/C16H22BrNO4/c1-10(2)18(9-15(19)21-5)16(20)12(4)22-14-7-6-11(3)8-13(14)17/h6-8,10,12H,9H2,1-5H3
InChIKeyKOWDEDVUVVQTLZ-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate

methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate (PubChem CID 78888417) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
PubChem CID78888417
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Namemethyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C(C)Oc1ccc(C)cc1Br)C(C)C
InChIInChI=1S/C16H22BrNO4/c1-10(2)18(9-15(19)21-5)16(20)12(4)22-14-7-6-11(3)8-13(14)17/h6-8,10,12H,9H2,1-5H3
InChIKeyKOWDEDVUVVQTLZ-UHFFFAOYSA-N
XLogP2.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate
CID 55991956
methyl 2-[2-(4-bromophenoxy)propanoyl-propan-2-ylamino]acetate
CID 60765971
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
2-(2-bromo-4-methylphenoxy)propanehydrazide
CID 2789718
2-(2-bromo-4-methylphenoxy)-N-cyclohexyl-N-methylpropanamide
CID 112788528
methyl 2-[2-(2-cyanophenoxy)propanoyl-propan-2-ylamino]acetate
CID 78884771
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
CID 120508965
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 119606088
(2R)-2-(2-bromo-4-methylphenoxy)-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 51958225
2-(2-bromo-4-methylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510639
2-(2-bromo-4-methylphenoxy)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 47047009

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate (CID 78888417) is methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate is COC(=O)CN(C(=O)C(C)Oc1ccc(C)cc1Br)C(C)C.
What is the InChIKey of methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate?
The InChIKey is KOWDEDVUVVQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-10(2)18(9-15(19)21-5)16(20)12(4)22-14-7-6-11(3)8-13(14)17/h6-8,10,12H,9H2,1-5H3.
What are the key properties of methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate?
methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate has a molecular weight of 372.26 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-bromo-4-methylphenoxy)propanoyl-propan-2-ylamino]acetate is sourced from PubChem (CID 78888417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).