N-but-3-yn-2-yl-2,5-dimethoxybenzamide

C13H15NO3 — CID 114389664

IUPACN-but-3-yn-2-yl-2,5-dimethoxybenzamide
SMILESC#CC(C)NC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H15NO3/c1-5-9(2)14-13(15)11-8-10(16-3)6-7-12(11)17-4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyDACROFWOSTULCE-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.46
Rot. Bonds4

About N-but-3-yn-2-yl-2,5-dimethoxybenzamide

N-but-3-yn-2-yl-2,5-dimethoxybenzamide (PubChem CID 114389664) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,5-dimethoxybenzamide
PubChem CID114389664
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-but-3-yn-2-yl-2,5-dimethoxybenzamide
SMILESC#CC(C)NC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H15NO3/c1-5-9(2)14-13(15)11-8-10(16-3)6-7-12(11)17-4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyDACROFWOSTULCE-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-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
2,5-dimethoxy-N-[(S)-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 9118748
N-but-3-yn-2-yl-2,6-dimethoxybenzamide
CID 114418997
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
N-(1-chloro-4-methylpentan-2-yl)-2,5-dimethoxybenzamide
CID 114300830
N-but-3-yn-2-yl-3-methoxythiophene-2-carboxamide
CID 114390087
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-one
CID 82101101
2,5-dimethoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 110761096
N-(3-hydroxy-2-methylbutan-2-yl)-2,5-dimethoxybenzamide
CID 115884302
N-(2-aminopropyl)-2,5-dimethoxybenzamide
CID 63731879

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,5-dimethoxybenzamide?
The IUPAC name of N-but-3-yn-2-yl-2,5-dimethoxybenzamide (CID 114389664) is N-but-3-yn-2-yl-2,5-dimethoxybenzamide.
What is the SMILES notation for N-but-3-yn-2-yl-2,5-dimethoxybenzamide?
The canonical SMILES for N-but-3-yn-2-yl-2,5-dimethoxybenzamide is C#CC(C)NC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of N-but-3-yn-2-yl-2,5-dimethoxybenzamide?
The InChIKey is DACROFWOSTULCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-5-9(2)14-13(15)11-8-10(16-3)6-7-12(11)17-4/h1,6-9H,2-4H3,(H,14,15).
What are the key properties of N-but-3-yn-2-yl-2,5-dimethoxybenzamide?
N-but-3-yn-2-yl-2,5-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-2,5-dimethoxybenzamide is sourced from PubChem (CID 114389664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).