[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

C18H18BrNO5 — CID 50929518

IUPAC[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C18H18BrNO5/c1-23-15-7-13(8-16(9-15)24-2)18(22)25-11-17(21)20-10-12-4-3-5-14(19)6-12/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyWLHWHQNOXPTCGK-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.94
Rot. Bonds7

About [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate

[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 50929518) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID50929518
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C18H18BrNO5/c1-23-15-7-13(8-16(9-15)24-2)18(22)25-11-17(21)20-10-12-4-3-5-14(19)6-12/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyWLHWHQNOXPTCGK-UHFFFAOYSA-N
XLogP2.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
N-[(3-bromophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 55577664
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014074
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate (CID 50929518) is [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)NCc2cccc(Br)c2)c1.
What is the InChIKey of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is WLHWHQNOXPTCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-23-15-7-13(8-16(9-15)24-2)18(22)25-11-17(21)20-10-12-4-3-5-14(19)6-12/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 408.25 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 50929518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).