N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide

C16H21NO2 — CID 18165913

IUPACN-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc(COC)cc1
InChIInChI=1S/C16H21NO2/c1-5-16(6-2,7-3)17-15(18)14-10-8-13(9-11-14)12-19-4/h1,8-11H,6-7,12H2,2-4H3,(H,17,18)
InChIKeyZJKDQMYATMQZOM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.75
Rot. Bonds6

About N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide

N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide (PubChem CID 18165913) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide
PubChem CID18165913
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc(COC)cc1
InChIInChI=1S/C16H21NO2/c1-5-16(6-2,7-3)17-15(18)14-10-8-13(9-11-14)12-19-4/h1,8-11H,6-7,12H2,2-4H3,(H,17,18)
InChIKeyZJKDQMYATMQZOM-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylsulfamoyl)-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18166012
N-(3-ethylpent-1-yn-3-yl)-3-fluoro-4-methoxybenzamide
CID 18165932
N-(1-amino-2-methylpropan-2-yl)-4-(methoxymethyl)benzamide
CID 119524261
N-(3-ethylpent-1-yn-3-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 8839640
N-(2-ethyl-2-hydroxybutyl)-4-(methoxymethyl)benzamide
CID 65112007
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
2-ethyl-2-[[[4-(methoxymethyl)benzoyl]amino]methyl]butanoic acid
CID 115429725
3-cyano-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18165823
N'-(4-fluorobenzoyl)-4-(methoxymethyl)benzohydrazide
CID 8573769
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 8839629
N-(3-ethylpent-1-yn-3-yl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 18271449

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide (CID 18165913) is N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide is C#CC(CC)(CC)NC(=O)c1ccc(COC)cc1.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide?
The InChIKey is ZJKDQMYATMQZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-16(6-2,7-3)17-15(18)14-10-8-13(9-11-14)12-19-4/h1,8-11H,6-7,12H2,2-4H3,(H,17,18).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide?
N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide has a molecular weight of 259.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide is sourced from PubChem (CID 18165913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).