N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide

C13H18ClNO3 — CID 106300278

IUPACN-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NC2(CCl)CCOCC2)c(C)o1
InChIInChI=1S/C13H18ClNO3/c1-9-7-11(10(2)18-9)12(16)15-13(8-14)3-5-17-6-4-13/h7H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyAZYWWMMWJROVGY-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.41
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide

N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 106300278) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
PubChem CID106300278
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NC2(CCl)CCOCC2)c(C)o1
InChIInChI=1S/C13H18ClNO3/c1-9-7-11(10(2)18-9)12(16)15-13(8-14)3-5-17-6-4-13/h7H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyAZYWWMMWJROVGY-UHFFFAOYSA-N
XLogP2.41
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-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

N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
N-[4-(chloromethyl)oxan-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 106300296
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2,5-dimethylfuran-3-carboxamide
CID 62526454
5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide
CID 106300421
5-chloro-N-[4-(chloromethyl)oxan-4-yl]furan-2-carboxamide
CID 106300283
3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide
CID 106300373
N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106300646
N-(2-chloroethyl)-N-cyclobutyl-2,5-dimethylfuran-3-carboxamide
CID 102872648
N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzamide
CID 106300657

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide (CID 106300278) is N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NC2(CCl)CCOCC2)c(C)o1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is AZYWWMMWJROVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9-7-11(10(2)18-9)12(16)15-13(8-14)3-5-17-6-4-13/h7H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 271.74 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 106300278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).