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

C13H17BrN2O2 — CID 7992878

IUPAC3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-7-15-12(17)9(2)16-13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyOOYDJVFAUGZSNZ-VIFPVBQESA-N
MW313.19 g/mol
LogP2.09
Rot. Bonds5

About 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide

3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide (PubChem CID 7992878) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
PubChem CID7992878
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-7-15-12(17)9(2)16-13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyOOYDJVFAUGZSNZ-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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Related Compounds

3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-fluoro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992916
3-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992872
3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46820237
4-bromo-3-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 80965532
5-bromo-2-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733019
4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107025287
3-fluoro-4-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 41089115
3-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]benzamide
CID 8733376
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
2-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992853
6-bromo-N-[1-(ethylamino)-1-oxopropan-2-yl]naphthalene-2-carboxamide
CID 115283084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide (CID 7992878) is 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide is CCCNC(=O)[C@H](C)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The InChIKey is OOYDJVFAUGZSNZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-7-15-12(17)9(2)16-13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
3-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 3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide is sourced from PubChem (CID 7992878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).