N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide

C16H20N2O4 — CID 18202165

IUPACN-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESC#CC(CC)(CC)NC(=O)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-5-16(6-2,7-3)17-15(19)11-22-14-9-8-12(4)10-13(14)18(20)21/h1,8-10H,6-7,11H2,2-4H3,(H,17,19)
InChIKeyWKRJGCWNPNROMC-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.59
Rot. Bonds7

About N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide

N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 18202165) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID18202165
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESC#CC(CC)(CC)NC(=O)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-5-16(6-2,7-3)17-15(19)11-22-14-9-8-12(4)10-13(14)18(20)21/h1,8-10H,6-7,11H2,2-4H3,(H,17,19)
InChIKeyWKRJGCWNPNROMC-UHFFFAOYSA-N
XLogP2.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8559480
N'-[1-(2-hydroxyphenyl)ethenyl]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 5155944
2-(4-methyl-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 8538741
N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8563411
N-[(1R)-1-(4-bromophenyl)propyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8563423
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
N-ethyl-2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetamide
CID 161317067
5-hydroxy-2-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoic acid
CID 17296562
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8561598
2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide (CID 18202165) is N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide is C#CC(CC)(CC)NC(=O)COc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is WKRJGCWNPNROMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-5-16(6-2,7-3)17-15(19)11-22-14-9-8-12(4)10-13(14)18(20)21/h1,8-10H,6-7,11H2,2-4H3,(H,17,19).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide?
N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 304.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 18202165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).