ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate

C15H21BrN2O3 — CID 107872593

IUPACethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C15H21BrN2O3/c1-4-6-18(9-14(19)21-5-2)15(20)12-7-11(16)8-13(17)10(12)3/h7-8H,4-6,9,17H2,1-3H3
InChIKeyPYGFRIWXCREUOQ-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate

ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate (PubChem CID 107872593) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate
PubChem CID107872593
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nameethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C15H21BrN2O3/c1-4-6-18(9-14(19)21-5-2)15(20)12-7-11(16)8-13(17)10(12)3/h7-8H,4-6,9,17H2,1-3H3
InChIKeyPYGFRIWXCREUOQ-UHFFFAOYSA-N
XLogP2.76
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 114011377
3-amino-5-bromo-N,2-dimethyl-N-propylbenzamide
CID 107872178
ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661
3-amino-5-bromo-N-butyl-N-(2-hydroxyethyl)-2-methylbenzamide
CID 107872372
ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
CID 78987800
3-amino-5-bromo-N-ethyl-2-methyl-N-(2-methylprop-2-enyl)benzamide
CID 107872322
ethyl 2-[(2-bromofuran-3-carbonyl)-propylamino]acetate
CID 106853797
2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
CID 79721744
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
CID 61021378
ethyl 2-[(4-amino-1-methylpyrrole-2-carbonyl)-propylamino]acetate
CID 55003688
ethyl 2-[(2-aminobenzoyl)-(2-methoxyethyl)amino]acetate
CID 60958970
3-amino-5-bromo-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 107872306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate (CID 107872593) is ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate?
The InChIKey is PYGFRIWXCREUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-6-18(9-14(19)21-5-2)15(20)12-7-11(16)8-13(17)10(12)3/h7-8H,4-6,9,17H2,1-3H3.
What are the key properties of ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate?
ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate has a molecular weight of 357.25 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate is sourced from PubChem (CID 107872593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).