N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide

C15H20BrNO3 — CID 106300875

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C15H20BrNO3/c1-2-20-13-5-3-12(4-6-13)14(18)17-15(11-16)7-9-19-10-8-15/h3-6H,2,7-11H2,1H3,(H,17,18)
InChIKeyDRNFEIKJTAEUGH-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.76
Rot. Bonds5

About N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide

N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide (PubChem CID 106300875) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
PubChem CID106300875
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C15H20BrNO3/c1-2-20-13-5-3-12(4-6-13)14(18)17-15(11-16)7-9-19-10-8-15/h3-6H,2,7-11H2,1H3,(H,17,18)
InChIKeyDRNFEIKJTAEUGH-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.76
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
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
2-[1-[(4-ethoxybenzoyl)amino]cyclobutyl]acetic acid
CID 79849172
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
CID 106304776
4-ethoxy-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 27258304
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 106300887
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide (CID 106300875) is N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC2(CBr)CCOCC2)cc1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide?
The InChIKey is DRNFEIKJTAEUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-20-13-5-3-12(4-6-13)14(18)17-15(11-16)7-9-19-10-8-15/h3-6H,2,7-11H2,1H3,(H,17,18).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide?
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide has a molecular weight of 342.23 g/mol, XLogP of 2.76, 5 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]-4-ethoxybenzamide is sourced from PubChem (CID 106300875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).