N-but-3-yn-2-yl-2,6-dimethoxybenzamide

C13H15NO3 — CID 114418997

IUPACN-but-3-yn-2-yl-2,6-dimethoxybenzamide
SMILESC#CC(C)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H15NO3/c1-5-9(2)14-13(15)12-10(16-3)7-6-8-11(12)17-4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyPNZVWQXHVCQTBO-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.46
Rot. Bonds4

About N-but-3-yn-2-yl-2,6-dimethoxybenzamide

N-but-3-yn-2-yl-2,6-dimethoxybenzamide (PubChem CID 114418997) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,6-dimethoxybenzamide
PubChem CID114418997
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-but-3-yn-2-yl-2,6-dimethoxybenzamide
SMILESC#CC(C)NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H15NO3/c1-5-9(2)14-13(15)12-10(16-3)7-6-8-11(12)17-4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyPNZVWQXHVCQTBO-UHFFFAOYSA-N
XLogP1.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.46
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-fluoro-6-methoxybenzamide
CID 114389675
2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
CID 103579049
N-but-3-yn-2-yl-3-methoxythiophene-2-carboxamide
CID 114390087
N-but-3-yn-2-yl-2,5-dimethoxybenzamide
CID 114389664
2,6-dimethoxy-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 30402642
N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide
CID 83179704
N-(2-hydroxypropyl)-2,6-dimethoxybenzamide
CID 43501194
2-methoxy-N-[(3S)-4-methylpent-1-yn-3-yl]benzamide
CID 167135250
2,6-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 110348628
N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941
2,6-dimethoxybenzohydrazide
CID 2806104
2,6-dimethoxy-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94011780

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,6-dimethoxybenzamide?
The IUPAC name of N-but-3-yn-2-yl-2,6-dimethoxybenzamide (CID 114418997) is N-but-3-yn-2-yl-2,6-dimethoxybenzamide.
What is the SMILES notation for N-but-3-yn-2-yl-2,6-dimethoxybenzamide?
The canonical SMILES for N-but-3-yn-2-yl-2,6-dimethoxybenzamide is C#CC(C)NC(=O)c1c(OC)cccc1OC.
What is the InChIKey of N-but-3-yn-2-yl-2,6-dimethoxybenzamide?
The InChIKey is PNZVWQXHVCQTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-5-9(2)14-13(15)12-10(16-3)7-6-8-11(12)17-4/h1,6-9H,2-4H3,(H,14,15).
What are the key properties of N-but-3-yn-2-yl-2,6-dimethoxybenzamide?
N-but-3-yn-2-yl-2,6-dimethoxybenzamide has a molecular weight of 233.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2,6-dimethoxybenzamide is sourced from PubChem (CID 114418997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).