2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide

C14H17NO3 — CID 103579049

IUPAC2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C14H17NO3/c1-5-10(6-2)15-14(16)13-11(17-3)8-7-9-12(13)18-4/h1,7-10H,6H2,2-4H3,(H,15,16)
InChIKeyPTSKCJWBIPZRDG-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.85
Rot. Bonds5

About 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide

2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide (PubChem CID 103579049) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
PubChem CID103579049
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C14H17NO3/c1-5-10(6-2)15-14(16)13-11(17-3)8-7-9-12(13)18-4/h1,7-10H,6H2,2-4H3,(H,15,16)
InChIKeyPTSKCJWBIPZRDG-UHFFFAOYSA-N
XLogP1.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-2,6-dimethoxybenzamide
CID 114418997
3-methoxy-N-pent-1-yn-3-ylthiophene-2-carboxamide
CID 103579170
N-(1-cyanobutyl)-2,6-dimethoxybenzamide
CID 61120301
4-amino-3-methoxy-N-pent-1-yn-3-ylbenzamide
CID 114160322
3-amino-2-methoxy-N-pent-1-yn-3-ylbenzamide
CID 106223392
3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
CID 103579091
2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
CID 114160990
2,6-dimethoxy-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94011780
N-but-3-yn-2-yl-2-fluoro-6-methoxybenzamide
CID 114389675
2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350
2-bromo-N-pent-1-yn-3-ylbenzamide
CID 103579076
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide (CID 103579049) is 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1c(OC)cccc1OC.
What is the InChIKey of 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide?
The InChIKey is PTSKCJWBIPZRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-5-10(6-2)15-14(16)13-11(17-3)8-7-9-12(13)18-4/h1,7-10H,6H2,2-4H3,(H,15,16).
What are the key properties of 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide?
2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide has a molecular weight of 247.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103579049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).