4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide

C13H17BrN2O2 — CID 2088797

IUPAC4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2/c1-3-8-15-12(17)9(2)16-13(18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyNILSDAVGEQTQIG-VIFPVBQESA-N
MW313.19 g/mol
LogP2.09
Rot. Bonds5

About 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide

4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide (PubChem CID 2088797) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
PubChem CID2088797
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2/c1-3-8-15-12(17)9(2)16-13(18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyNILSDAVGEQTQIG-VIFPVBQESA-N
XLogP2.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide (CID 2088797) is 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide is CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The InChIKey is NILSDAVGEQTQIG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-8-15-12(17)9(2)16-13(18)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide has a molecular weight of 313.19 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide is sourced from PubChem (CID 2088797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).