N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide

C12H22BrNO3 — CID 106244922

IUPACN-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide
SMILESCCC1OCCC1C(=O)NCCC(Br)COC
InChIInChI=1S/C12H22BrNO3/c1-3-11-10(5-7-17-11)12(15)14-6-4-9(13)8-16-2/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyITEFTTSCEDHXNR-UHFFFAOYSA-N
MW308.22 g/mol
LogP1.72
Rot. Bonds7

About N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide

N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide (PubChem CID 106244922) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide
PubChem CID106244922
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC NameN-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide
SMILESCCC1OCCC1C(=O)NCCC(Br)COC
InChIInChI=1S/C12H22BrNO3/c1-3-11-10(5-7-17-11)12(15)14-6-4-9(13)8-16-2/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyITEFTTSCEDHXNR-UHFFFAOYSA-N
XLogP1.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-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

2-bromo-3-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 61040205
N-(5-aminopentyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152470
N-(4-aminobutyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152566
N-(3-aminopropyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152615
N-(3-amino-2-methylpropyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65152618
N-(2-bromoethyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65155185
N-ethyl-2,4,5-trimethyloxolane-3-carboxamide
CID 65155196
2,4,5-trimethyl-N-propyloxolane-3-carboxamide
CID 65155197
2,4,5-trimethyl-N-propan-2-yloxolane-3-carboxamide
CID 65155244
N-(3-bromopropyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65155286
N-(3-bromopropyl)-2-(oxolan-2-yl)acetamide
CID 65155288
N-butan-2-yl-2,4,5-trimethyloxolane-3-carboxamide
CID 65155399

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide (CID 106244922) is N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide is CCC1OCCC1C(=O)NCCC(Br)COC.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide?
The InChIKey is ITEFTTSCEDHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO3/c1-3-11-10(5-7-17-11)12(15)14-6-4-9(13)8-16-2/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide?
N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide has a molecular weight of 308.22 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide is sourced from PubChem (CID 106244922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).