3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide

C12H16BrN3O2 — CID 61092685

IUPAC3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H16BrN3O2/c1-2-5-15-11(17)7-16-12(18)8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyYJYNHCAZJBTVBK-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.29
Rot. Bonds5

About 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide

3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide (PubChem CID 61092685) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
PubChem CID61092685
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H16BrN3O2/c1-2-5-15-11(17)7-16-12(18)8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyYJYNHCAZJBTVBK-UHFFFAOYSA-N
XLogP1.29
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
3-amino-4-bromo-N-(2-hydroxy-2-methylpentyl)benzamide
CID 106289346
3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
CID 114247757
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213
3-amino-4-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211110
3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
CID 61094438
N-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614609
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
3,5-dimethyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 27256307
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The IUPAC name of 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide (CID 61092685) is 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The canonical SMILES for 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide is CCCNC(=O)CNC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The InChIKey is YJYNHCAZJBTVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-2-5-15-11(17)7-16-12(18)8-3-4-9(13)10(14)6-8/h3-4,6H,2,5,7,14H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide?
3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide has a molecular weight of 314.18 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 61092685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).