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

C14H17N3O2 — CID 46820237

IUPAC3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)C(C)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-3-7-16-13(18)10(2)17-14(19)12-6-4-5-11(8-12)9-15/h4-6,8,10H,3,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXGQVMDWJKAXUOH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.20
Rot. Bonds5

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

3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide (PubChem CID 46820237) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
PubChem CID46820237
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)C(C)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H17N3O2/c1-3-7-16-13(18)10(2)17-14(19)12-6-4-5-11(8-12)9-15/h4-6,8,10H,3,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyXGQVMDWJKAXUOH-UHFFFAOYSA-N
XLogP1.20
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
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
2-(3-cyanoanilino)-N-propylpropanamide
CID 43087365
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859806
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-[1-(propylcarbamoyl)cyclohexyl]benzamide
CID 51107951

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide (CID 46820237) is 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide is CCCNC(=O)C(C)NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide?
The InChIKey is XGQVMDWJKAXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-7-16-13(18)10(2)17-14(19)12-6-4-5-11(8-12)9-15/h4-6,8,10H,3,7H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide?
3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide has a molecular weight of 259.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide is sourced from PubChem (CID 46820237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).