3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide

C20H22BrNO3 — CID 27449390

IUPAC3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
SMILESCOc1ccccc1C1(CNC(=O)c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C20H22BrNO3/c1-24-18-8-3-2-7-17(18)20(9-11-25-12-10-20)14-22-19(23)15-5-4-6-16(21)13-15/h2-8,13H,9-12,14H2,1H3,(H,22,23)
InChIKeyUTHHWAJNZIYADP-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.94
Rot. Bonds5

About 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide

3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide (PubChem CID 27449390) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
PubChem CID27449390
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
SMILESCOc1ccccc1C1(CNC(=O)c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C20H22BrNO3/c1-24-18-8-3-2-7-17(18)20(9-11-25-12-10-20)14-22-19(23)15-5-4-6-16(21)13-15/h2-8,13H,9-12,14H2,1H3,(H,22,23)
InChIKeyUTHHWAJNZIYADP-UHFFFAOYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449405
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
3,4,5-trimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449244
4-methoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449238
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-4-propylbenzamide
CID 27449368
3-fluoro-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]benzamide
CID 42265812
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-4-propan-2-yloxybenzamide
CID 27449266
3-fluoro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]benzamide
CID 110444038
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]cyclopropanecarboxamide
CID 27449334
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-7-methyl-1H-indole-2-carboxamide
CID 166180851
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]benzamide
CID 112503014

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide (CID 27449390) is 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide is COc1ccccc1C1(CNC(=O)c2cccc(Br)c2)CCOCC1.
What is the InChIKey of 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide?
The InChIKey is UTHHWAJNZIYADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-24-18-8-3-2-7-17(18)20(9-11-25-12-10-20)14-22-19(23)15-5-4-6-16(21)13-15/h2-8,13H,9-12,14H2,1H3,(H,22,23).
What are the key properties of 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide?
3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide has a molecular weight of 404.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 27449390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).