ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate

C15H20BrNO4 — CID 78987800

IUPACethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C15H20BrNO4/c1-4-8-17(10-14(18)21-5-2)15(19)12-7-6-11(16)9-13(12)20-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyIZMSBBZJLWAUPX-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.87
Rot. Bonds7

About ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate

ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate (PubChem CID 78987800) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
PubChem CID78987800
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nameethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C15H20BrNO4/c1-4-8-17(10-14(18)21-5-2)15(19)12-7-6-11(16)9-13(12)20-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyIZMSBBZJLWAUPX-UHFFFAOYSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661
ethyl 2-[(4-bromo-2-methoxybenzoyl)-cyclopropylamino]acetate
CID 78987795
ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate
CID 107872593
ethyl 2-[(2-bromofuran-3-carbonyl)-propylamino]acetate
CID 106853797
4-bromo-N-butyl-2-methoxy-N-methylbenzamide
CID 78987650
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
CID 61021378
4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
CID 113296051
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590
4-bromo-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzamide
CID 113296075
2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
CID 79721744
2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115368686
4-bromo-N-(2-chloroethyl)-2-methoxy-N-methylbenzamide
CID 115370131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate (CID 78987800) is ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1ccc(Br)cc1OC.
What is the InChIKey of ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate?
The InChIKey is IZMSBBZJLWAUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-4-8-17(10-14(18)21-5-2)15(19)12-7-6-11(16)9-13(12)20-3/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate?
ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate has a molecular weight of 358.23 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate is sourced from PubChem (CID 78987800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).