N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide

C13H15N5O2 — CID 106386734

IUPACN-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide
SMILES[N-]=[N+]=NCCCCNC(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H15N5O2/c14-18-16-8-4-3-7-15-13(19)9-11-10-5-1-2-6-12(10)20-17-11/h1-2,5-6H,3-4,7-9H2,(H,15,19)
InChIKeyBQMZQGSZNGYPBA-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.58
Rot. Bonds7

About N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide

N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide (PubChem CID 106386734) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide
PubChem CID106386734
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide
SMILES[N-]=[N+]=NCCCCNC(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H15N5O2/c14-18-16-8-4-3-7-15-13(19)9-11-10-5-1-2-6-12(10)20-17-11/h1-2,5-6H,3-4,7-9H2,(H,15,19)
InChIKeyBQMZQGSZNGYPBA-UHFFFAOYSA-N
XLogP2.58
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 51082256
2-(1,2-benzoxazol-3-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111461213
2-(1,2-benzoxazol-3-yl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394354
2-(1,2-benzoxazol-3-yl)-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170629
2-(1,2-benzoxazol-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 22519680
2-(1,2-benzoxazol-3-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 22519759
2-(1,2-benzoxazol-3-yl)-N-[3-[benzyl(propan-2-yl)amino]propyl]acetamide
CID 22519768
2-(1,2-benzoxazol-3-yl)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 52572922
2-(1,2-benzoxazol-3-yl)-N-[2-(3-chlorophenoxy)ethyl]acetamide
CID 47036473
2-(1,2-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46612175
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
N-(3-azidopropyl)-2-pyridin-2-ylacetamide
CID 55139148

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide (CID 106386734) is N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide is [N-]=[N+]=NCCCCNC(=O)Cc1noc2ccccc12.
What is the InChIKey of N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide?
The InChIKey is BQMZQGSZNGYPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-18-16-8-4-3-7-15-13(19)9-11-10-5-1-2-6-12(10)20-17-11/h1-2,5-6H,3-4,7-9H2,(H,15,19).
What are the key properties of N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide?
N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide has a molecular weight of 273.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-2-(1,2-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 106386734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).