[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

C19H20BrNO4 — CID 7212135

IUPAC[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(COC(=O)CCCOc1cccc(Br)c1)NCc1ccccc1
InChIInChI=1S/C19H20BrNO4/c20-16-8-4-9-17(12-16)24-11-5-10-19(23)25-14-18(22)21-13-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,21,22)
InChIKeyNCCYFBOGRKRSQX-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.47
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (PubChem CID 7212135) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
PubChem CID7212135
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESO=C(COC(=O)CCCOc1cccc(Br)c1)NCc1ccccc1
InChIInChI=1S/C19H20BrNO4/c20-16-8-4-9-17(12-16)24-11-5-10-19(23)25-14-18(22)21-13-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,21,22)
InChIKeyNCCYFBOGRKRSQX-UHFFFAOYSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880265
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185613
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 8887137
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(3-bromophenoxy)butanoate
CID 27337868
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 3913854
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide
CID 55690199
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570012

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (CID 7212135) is [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is O=C(COC(=O)CCCOc1cccc(Br)c1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The InChIKey is NCCYFBOGRKRSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c20-16-8-4-9-17(12-16)24-11-5-10-19(23)25-14-18(22)21-13-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,21,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate has a molecular weight of 406.28 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 7212135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).