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

C14H17BrClNO3 — CID 61008661

IUPACethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClNO3/c1-3-7-17(9-13(18)20-4-2)14(19)11-6-5-10(15)8-12(11)16/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyHZVZJZGUQLZDKT-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.52
Rot. Bonds6

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

ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate (PubChem CID 61008661) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
PubChem CID61008661
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Nameethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClNO3/c1-3-7-17(9-13(18)20-4-2)14(19)11-6-5-10(15)8-12(11)16/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyHZVZJZGUQLZDKT-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
CID 78987800
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
CID 61021378
4-bromo-2-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60967608
methyl 2-[(2-chloro-4-methylbenzoyl)-propylamino]acetate
CID 106491024
ethyl 2-[(3-amino-5-bromo-2-methylbenzoyl)-propylamino]acetate
CID 107872593
ethyl 2-[(2-bromofuran-3-carbonyl)-propylamino]acetate
CID 106853797
ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate
CID 103736240
4-bromo-2-chloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395077
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-chloro-4-methyl-N-propylbenzamide
CID 106863360
2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
CID 79721744
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663
5-bromo-2-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate (CID 61008661) is ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate?
The InChIKey is HZVZJZGUQLZDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-3-7-17(9-13(18)20-4-2)14(19)11-6-5-10(15)8-12(11)16/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate?
ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate has a molecular weight of 362.65 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate is sourced from PubChem (CID 61008661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).