methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate

C14H19BrN2O4 — CID 115532935

IUPACmethyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C14H19BrN2O4/c1-20-6-5-17(4-3-13(18)21-2)14(19)10-7-11(15)9-12(16)8-10/h7-9H,3-6,16H2,1-2H3
InChIKeyYHAQKVMRYCHLSW-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.68
Rot. Bonds7

About methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 115532935) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate
PubChem CID115532935
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Namemethyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C14H19BrN2O4/c1-20-6-5-17(4-3-13(18)21-2)14(19)10-7-11(15)9-12(16)8-10/h7-9H,3-6,16H2,1-2H3
InChIKeyYHAQKVMRYCHLSW-UHFFFAOYSA-N
XLogP1.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3,5-dimethylbenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78959076
methyl 3-[(4-aminobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 115532929
methyl 3-[(2,6-dichloropyridine-4-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78959056
methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 103957103
3-bromo-N-(2-chloroethyl)-5-fluoro-N-(2-methoxyethyl)benzamide
CID 113468238
methyl 3-[(2-bromo-4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 103765245
methyl 3-[(2,6-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 107689507
ethyl 3-[2-methoxyethyl-(4-methylbenzoyl)amino]propanoate
CID 42702523
3-bromo-N-ethyl-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 65386871
methyl 3-[(6-fluoropyridine-3-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78962224
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
methyl 3-[(3,5-dimethoxybenzoyl)-ethylamino]propanoate
CID 61007489

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate (CID 115532935) is methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)c1cc(N)cc(Br)c1.
What is the InChIKey of methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is YHAQKVMRYCHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-20-6-5-17(4-3-13(18)21-2)14(19)10-7-11(15)9-12(16)8-10/h7-9H,3-6,16H2,1-2H3.
What are the key properties of methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 359.22 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-5-bromobenzoyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 115532935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).