N-(4-azidobutyl)-1,4-dioxane-2-carboxamide

C9H16N4O3 — CID 106386429

IUPACN-(4-azidobutyl)-1,4-dioxane-2-carboxamide
SMILES[N-]=[N+]=NCCCCNC(=O)C1COCCO1
InChIInChI=1S/C9H16N4O3/c10-13-12-4-2-1-3-11-9(14)8-7-15-5-6-16-8/h8H,1-7H2,(H,11,14)
InChIKeyUVEOBDSMIMAYJX-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.61
Rot. Bonds6

About N-(4-azidobutyl)-1,4-dioxane-2-carboxamide

N-(4-azidobutyl)-1,4-dioxane-2-carboxamide (PubChem CID 106386429) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(4-azidobutyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-1,4-dioxane-2-carboxamide
PubChem CID106386429
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC NameN-(4-azidobutyl)-1,4-dioxane-2-carboxamide
SMILES[N-]=[N+]=NCCCCNC(=O)C1COCCO1
InChIInChI=1S/C9H16N4O3/c10-13-12-4-2-1-3-11-9(14)8-7-15-5-6-16-8/h8H,1-7H2,(H,11,14)
InChIKeyUVEOBDSMIMAYJX-UHFFFAOYSA-N
XLogP0.61
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.61
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

N-(6-bromohexyl)-1,4-dioxane-2-carboxamide
CID 107847920
N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
CID 107847283
N-[2-(propylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 62657483
N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide
CID 106307776
N-(5-bromo-4-methylpentyl)-1,4-dioxane-2-carboxamide
CID 106157418
N-[2-(cycloheptylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 81424330
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
N-(4-azidobutyl)-2-(oxan-2-yl)acetamide
CID 106386601
N-(4-azidobutyl)-3-(oxolan-2-yl)propanamide
CID 106386302
N-(3-azidopropyl)cyclopent-3-ene-1-carboxamide
CID 64766321
N-(4-azidobutyl)adamantane-1-carboxamide
CID 106386481
N-(3-hydroxy-4-methoxybutyl)-1,4-dioxane-2-carboxamide
CID 103876916

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(4-azidobutyl)-1,4-dioxane-2-carboxamide (CID 106386429) is N-(4-azidobutyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(4-azidobutyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(4-azidobutyl)-1,4-dioxane-2-carboxamide is [N-]=[N+]=NCCCCNC(=O)C1COCCO1.
What is the InChIKey of N-(4-azidobutyl)-1,4-dioxane-2-carboxamide?
The InChIKey is UVEOBDSMIMAYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c10-13-12-4-2-1-3-11-9(14)8-7-15-5-6-16-8/h8H,1-7H2,(H,11,14).
What are the key properties of N-(4-azidobutyl)-1,4-dioxane-2-carboxamide?
N-(4-azidobutyl)-1,4-dioxane-2-carboxamide has a molecular weight of 228.25 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 106386429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).