N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide

C10H18BrNO4 — CID 106307776

IUPACN-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCCCOCCBr)C1COCCO1
InChIInChI=1S/C10H18BrNO4/c11-2-5-14-4-1-3-12-10(13)9-8-15-6-7-16-9/h9H,1-8H2,(H,12,13)
InChIKeySZPBQHXFTHSWNY-UHFFFAOYSA-N
MW296.16 g/mol
LogP0.32
Rot. Bonds7

About N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide

N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide (PubChem CID 106307776) has the molecular formula C10H18BrNO4 and a molecular weight of 296.16 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide
PubChem CID106307776
Molecular FormulaC10H18BrNO4
Molecular Weight296.16 g/mol
Exact Mass295.04
IUPAC NameN-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide
SMILESO=C(NCCCOCCBr)C1COCCO1
InChIInChI=1S/C10H18BrNO4/c11-2-5-14-4-1-3-12-10(13)9-8-15-6-7-16-9/h9H,1-8H2,(H,12,13)
InChIKeySZPBQHXFTHSWNY-UHFFFAOYSA-N
XLogP0.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-bromohexyl)-1,4-dioxane-2-carboxamide
CID 107847920
N-(5-bromo-4-methylpentyl)-1,4-dioxane-2-carboxamide
CID 106157418
N-(6-chlorohexyl)-1,4-dioxane-2-carboxamide
CID 107847283
N-[3-(2-bromoethoxy)propyl]cycloheptanecarboxamide
CID 106307600
N-(4-azidobutyl)-1,4-dioxane-2-carboxamide
CID 106386429
N-[2-(cycloheptylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 81424330
N-(3-hydroxy-4-methoxybutyl)-1,4-dioxane-2-carboxamide
CID 103876916
N-[2-(propylamino)ethyl]-1,4-dioxane-2-carboxamide
CID 62657483
N-(4-bromobutyl)oxane-2-carboxamide
CID 106845688
N-(2-amino-2-cyclopropylethyl)-1,4-dioxane-2-carboxamide
CID 63766496
N-(2-piperidin-3-ylethyl)-1,4-dioxane-2-carboxamide
CID 62799919
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide (CID 106307776) is N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide is O=C(NCCCOCCBr)C1COCCO1.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide?
The InChIKey is SZPBQHXFTHSWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO4/c11-2-5-14-4-1-3-12-10(13)9-8-15-6-7-16-9/h9H,1-8H2,(H,12,13).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide?
N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide has a molecular weight of 296.16 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 106307776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).