[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C15H17BrClNO3 — CID 55315118

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H17BrClNO3/c1-4-18(8-10(2)3)14(19)9-21-15(20)12-7-11(16)5-6-13(12)17/h5-7H,2,4,8-9H2,1,3H3
InChIKeyDIJPARCILHYDRM-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.68
Rot. Bonds6

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 55315118) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID55315118
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H17BrClNO3/c1-4-18(8-10(2)3)14(19)9-21-15(20)12-7-11(16)5-6-13(12)17/h5-7H,2,4,8-9H2,1,3H3
InChIKeyDIJPARCILHYDRM-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55338812
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18077413
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 55316083
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35965277
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315041
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893
ethyl 2-[(5-bromo-2-chlorobenzoyl)-ethylamino]acetate
CID 61021378
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
CID 35950064
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
2-(5-bromo-2-chlorophenoxy)-N,N-diethylacetamide
CID 60773290
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55314057
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55315903

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 55315118) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is DIJPARCILHYDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c1-4-18(8-10(2)3)14(19)9-21-15(20)12-7-11(16)5-6-13(12)17/h5-7H,2,4,8-9H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 374.66 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 55315118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).