3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide

C16H21N3O2 — CID 81459933

IUPAC3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CNC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H21N3O2/c1-3-9-18-15(20)11-19-16(21)14-7-6-12(2)13(10-14)5-4-8-17/h6-7,10H,3,8-9,11,17H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyNLFVHJYOJLMEAR-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.56
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide

3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide (PubChem CID 81459933) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
PubChem CID81459933
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
SMILESCCCNC(=O)CNC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H21N3O2/c1-3-9-18-15(20)11-19-16(21)14-7-6-12(2)13(10-14)5-4-8-17/h6-7,10H,3,8-9,11,17H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyNLFVHJYOJLMEAR-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
CID 81459237
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
CID 81476925
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 81459366

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide (CID 81459933) is 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide is CCCNC(=O)CNC(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
The InChIKey is NLFVHJYOJLMEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-9-18-15(20)11-19-16(21)14-7-6-12(2)13(10-14)5-4-8-17/h6-7,10H,3,8-9,11,17H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide?
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide has a molecular weight of 287.36 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 81459933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).