methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate

C21H24BrNO4 — CID 55880435

IUPACmethyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate
SMILESCCCN(C(=O)c1cccc(OCC(=O)OC)c1)C(C)c1ccccc1Br
InChIInChI=1S/C21H24BrNO4/c1-4-12-23(15(2)18-10-5-6-11-19(18)22)21(25)16-8-7-9-17(13-16)27-14-20(24)26-3/h5-11,13,15H,4,12,14H2,1-3H3
InChIKeyJJNQVLHBAKLCEN-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.61
Rot. Bonds8

About methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate

methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate (PubChem CID 55880435) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate
PubChem CID55880435
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namemethyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate
SMILESCCCN(C(=O)c1cccc(OCC(=O)OC)c1)C(C)c1ccccc1Br
InChIInChI=1S/C21H24BrNO4/c1-4-12-23(15(2)18-10-5-6-11-19(18)22)21(25)16-8-7-9-17(13-16)27-14-20(24)26-3/h5-11,13,15H,4,12,14H2,1-3H3
InChIKeyJJNQVLHBAKLCEN-UHFFFAOYSA-N
XLogP4.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(acetamidomethyl)-N-[1-(2-bromophenyl)ethyl]-N-propylbenzamide
CID 55750869
N-[1-(2-bromophenyl)ethyl]-N-propylacetamide
CID 60778873
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methyl-N-propylpropanamide
CID 114328209
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(2-methoxyphenyl)-1-propylurea
CID 51954766
methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995
(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid
CID 119194080
methyl 2-[3-(3-hydroxybenzoyl)phenoxy]acetate
CID 14995071
N-(2-hydroxyethyl)-N-pentan-3-yl-3-propoxybenzamide
CID 62920536
2-[1-(2-bromophenyl)ethyl-propylamino]-N-ethylacetamide
CID 60505772
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(3-methylphenoxy)acetamide
CID 8759816
N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide
CID 87025496

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate (CID 55880435) is methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate is CCCN(C(=O)c1cccc(OCC(=O)OC)c1)C(C)c1ccccc1Br.
What is the InChIKey of methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate?
The InChIKey is JJNQVLHBAKLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-4-12-23(15(2)18-10-5-6-11-19(18)22)21(25)16-8-7-9-17(13-16)27-14-20(24)26-3/h5-11,13,15H,4,12,14H2,1-3H3.
What are the key properties of methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate?
methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate has a molecular weight of 434.33 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate is sourced from PubChem (CID 55880435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).