N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide

C15H20BrNO4 — CID 106304782

IUPACN-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NC2(CBr)CCOCC2)c1
InChIInChI=1S/C15H20BrNO4/c1-19-11-3-4-13(20-2)12(9-11)14(18)17-15(10-16)5-7-21-8-6-15/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyNDPXKMYIXSLRBK-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.38
Rot. Bonds5

About N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide

N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide (PubChem CID 106304782) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide
PubChem CID106304782
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NC2(CBr)CCOCC2)c1
InChIInChI=1S/C15H20BrNO4/c1-19-11-3-4-13(20-2)12(9-11)14(18)17-15(10-16)5-7-21-8-6-15/h3-4,9H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyNDPXKMYIXSLRBK-UHFFFAOYSA-N
XLogP2.38
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[1-(chloromethyl)cyclohexyl]-2,5-dimethoxybenzamide
CID 114303372
N-[1-(bromomethyl)cyclopentyl]-2-hydroxy-4-methoxybenzamide
CID 114311329
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
CID 106300875
N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzamide
CID 103954290
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
CID 106304776
1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
2,5-dimethoxy-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 51175190
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584
2,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51072890

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide (CID 106304782) is N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)NC2(CBr)CCOCC2)c1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide?
The InChIKey is NDPXKMYIXSLRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-19-11-3-4-13(20-2)12(9-11)14(18)17-15(10-16)5-7-21-8-6-15/h3-4,9H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide?
N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide has a molecular weight of 358.23 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 106304782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).