2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide

C13H13BrN2O3 — CID 75436494

IUPAC2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide
SMILESC#CCC(NC(=O)COc1ccccc1Br)C(N)=O
InChIInChI=1S/C13H13BrN2O3/c1-2-5-10(13(15)18)16-12(17)8-19-11-7-4-3-6-9(11)14/h1,3-4,6-7,10H,5,8H2,(H2,15,18)(H,16,17)
InChIKeyYWIWBSAGPXVXHZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP0.82
Rot. Bonds6

About 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide

2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide (PubChem CID 75436494) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide.

Molecular Properties

Compound Name2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide
PubChem CID75436494
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide
SMILESC#CCC(NC(=O)COc1ccccc1Br)C(N)=O
InChIInChI=1S/C13H13BrN2O3/c1-2-5-10(13(15)18)16-12(17)8-19-11-7-4-3-6-9(11)14/h1,3-4,6-7,10H,5,8H2,(H2,15,18)(H,16,17)
InChIKeyYWIWBSAGPXVXHZ-UHFFFAOYSA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenoxy)-N-butan-2-ylacetamide
CID 19170000
3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid
CID 120522773
N-(1-amino-1-oxopent-4-yn-2-yl)-2-methoxybenzamide
CID 75433492
2-(2-bromophenoxy)-N-methylacetamide
CID 8024487
2-(2-bromophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4781197
2-(2-bromophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42980776
2-(2-bromophenoxy)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7466805
2-(2-bromophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7847611
2-[[2-(2-bromophenoxy)acetyl]amino]acetic acid
CID 19176585
2-(2-bromophenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326940
2-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 9090585
N-[1-(2-bromophenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 16548373

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide?
The IUPAC name of 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide (CID 75436494) is 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide.
What is the SMILES notation for 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide?
The canonical SMILES for 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide is C#CCC(NC(=O)COc1ccccc1Br)C(N)=O.
What is the InChIKey of 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide?
The InChIKey is YWIWBSAGPXVXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-5-10(13(15)18)16-12(17)8-19-11-7-4-3-6-9(11)14/h1,3-4,6-7,10H,5,8H2,(H2,15,18)(H,16,17).
What are the key properties of 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide?
2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide has a molecular weight of 325.16 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide is sourced from PubChem (CID 75436494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).