[2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane

C19H29BrClNO4 — CID 145402757

IUPAC[2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane
SMILESCC.CCC(=O)OC(=O)CNC(=O)c1cc(Br)ccc1Cl.CCCCC
InChIInChI=1S/C12H11BrClNO4.C5H12.C2H6/c1-2-10(16)19-11(17)6-15-12(18)8-5-7(13)3-4-9(8)14;1-3-5-4-2;1-2/h3-5H,2,6H2,1H3,(H,15,18);3-5H2,1-2H3;1-2H3
InChIKeyNEEQOGZINSQLOB-UHFFFAOYSA-N
MW450.80 g/mol
LogP5.53
Rot. Bonds6

About [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane

[2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane (PubChem CID 145402757) has the molecular formula C19H29BrClNO4 and a molecular weight of 450.80 g/mol. Its IUPAC name is [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane.

Molecular Properties

Compound Name[2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane
PubChem CID145402757
Molecular FormulaC19H29BrClNO4
Molecular Weight450.80 g/mol
Exact Mass449.10
IUPAC Name[2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane
SMILESCC.CCC(=O)OC(=O)CNC(=O)c1cc(Br)ccc1Cl.CCCCC
InChIInChI=1S/C12H11BrClNO4.C5H12.C2H6/c1-2-10(16)19-11(17)6-15-12(18)8-5-7(13)3-4-9(8)14;1-3-5-4-2;1-2/h3-5H,2,6H2,1H3,(H,15,18);3-5H2,1-2H3;1-2H3
InChIKeyNEEQOGZINSQLOB-UHFFFAOYSA-N
XLogP5.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 104920335
N-(2-amino-2-methylpropyl)-5-bromo-2-chlorobenzamide;hydrochloride
CID 119629541
5-bromo-2-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 115364457
N-(2-amino-2-ethylbutyl)-5-bromo-2-chlorobenzamide;hydrochloride
CID 119642954
5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzamide
CID 103709313
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
5-bromo-2-chloro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503330
N-(3-aminopropyl)-5-bromo-2-chlorobenzamide
CID 43378819
5-bromo-N-(1-bromo-2-methylbutan-2-yl)-2-chlorobenzamide
CID 114314430
5-bromo-N-butyl-2-chloro-N-methylbenzamide
CID 60653969
5-bromo-2-chloro-N-(2-chloro-3-ethylpentyl)benzamide
CID 106287321

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane?
The IUPAC name of [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane (CID 145402757) is [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane.
What is the SMILES notation for [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane?
The canonical SMILES for [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane is CC.CCC(=O)OC(=O)CNC(=O)c1cc(Br)ccc1Cl.CCCCC.
What is the InChIKey of [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane?
The InChIKey is NEEQOGZINSQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO4.C5H12.C2H6/c1-2-10(16)19-11(17)6-15-12(18)8-5-7(13)3-4-9(8)14;1-3-5-4-2;1-2/h3-5H,2,6H2,1H3,(H,15,18);3-5H2,1-2H3;1-2H3.
What are the key properties of [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane?
[2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane has a molecular weight of 450.80 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-2-chlorobenzoyl)amino]acetyl] propanoate;ethane;pentane is sourced from PubChem (CID 145402757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).