[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

C19H20BrNO4 — CID 8887137

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESCc1ccccc1CNC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C19H20BrNO4/c1-14-5-2-3-6-15(14)12-21-18(22)13-25-19(23)9-10-24-17-8-4-7-16(20)11-17/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyMDQMMFDRALUVKV-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.39
Rot. Bonds8

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (PubChem CID 8887137) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
PubChem CID8887137
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESCc1ccccc1CNC(=O)COC(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C19H20BrNO4/c1-14-5-2-3-6-15(14)12-21-18(22)13-25-19(23)9-10-24-17-8-4-7-16(20)11-17/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyMDQMMFDRALUVKV-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578267
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880265
[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212135
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
3-(3-bromophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 26776021
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 8578548
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 8579171
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
ethyl 2-[3-(3-bromophenoxy)propanoylamino]acetate
CID 54921404
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (CID 8887137) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate is Cc1ccccc1CNC(=O)COC(=O)CCOc1cccc(Br)c1.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The InChIKey is MDQMMFDRALUVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-14-5-2-3-6-15(14)12-21-18(22)13-25-19(23)9-10-24-17-8-4-7-16(20)11-17/h2-8,11H,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate has a molecular weight of 406.28 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate is sourced from PubChem (CID 8887137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).