N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide

C16H22BrNO3 — CID 106304776

IUPACN-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C16H22BrNO3/c1-20-14-5-2-13(3-6-14)4-7-15(19)18-16(12-17)8-10-21-11-9-16/h2-3,5-6H,4,7-12H2,1H3,(H,18,19)
InChIKeyXURALDSPWOVUEF-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.69
Rot. Bonds6

About N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide

N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 106304776) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID106304776
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C16H22BrNO3/c1-20-14-5-2-13(3-6-14)4-7-15(19)18-16(12-17)8-10-21-11-9-16/h2-3,5-6H,4,7-12H2,1H3,(H,18,19)
InChIKeyXURALDSPWOVUEF-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2-[4-[6-(4-methoxyphenyl)hexanoylamino]oxan-4-yl]acetic acid
CID 119214832
N-[4-(bromomethyl)oxan-4-yl]-3-(2-methylphenyl)propanamide
CID 106300831
3-(4-methoxyphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)propanamide
CID 122276174
N-[1-(iodomethyl)cyclopropyl]-4-(4-methoxyphenyl)butanamide
CID 90297722
N-[1-(bromomethyl)cyclohexyl]-3-(4-methylphenyl)propanamide
CID 114314101
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide
CID 106304782
N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-methoxyphenoxy)acetamide
CID 104630643
N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-propan-2-ylphenyl)propanamide
CID 171679438
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
CID 106300875
N-[4-(bromomethyl)oxan-4-yl]-2-phenylacetamide
CID 106300936

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide (CID 106304776) is N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NC2(CBr)CCOCC2)cc1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is XURALDSPWOVUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-20-14-5-2-13(3-6-14)4-7-15(19)18-16(12-17)8-10-21-11-9-16/h2-3,5-6H,4,7-12H2,1H3,(H,18,19).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide?
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 356.26 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 106304776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).