3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide

C21H24BrNO2 — CID 91234174

IUPAC3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
SMILESCC1CC(Cc2ccc(NC(=O)c3cccc(Br)c3)cc2)COC1C
InChIInChI=1S/C21H24BrNO2/c1-14-10-17(13-25-15(14)2)11-16-6-8-20(9-7-16)23-21(24)18-4-3-5-19(22)12-18/h3-9,12,14-15,17H,10-11,13H2,1-2H3,(H,23,24)
InChIKeyIRZOWBNRXNBRIJ-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.30
Rot. Bonds4

About 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide

3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide (PubChem CID 91234174) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
PubChem CID91234174
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
SMILESCC1CC(Cc2ccc(NC(=O)c3cccc(Br)c3)cc2)COC1C
InChIInChI=1S/C21H24BrNO2/c1-14-10-17(13-25-15(14)2)11-16-6-8-20(9-7-16)23-21(24)18-4-3-5-19(22)12-18/h3-9,12,14-15,17H,10-11,13H2,1-2H3,(H,23,24)
InChIKeyIRZOWBNRXNBRIJ-UHFFFAOYSA-N
XLogP5.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
CID 91585466
3-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64794650
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
CID 62301577
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1421697
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302
N-[4-[acetyl(cyclopropyl)amino]phenyl]-3-bromobenzamide
CID 113094048
3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide
CID 91546809
3-bromo-N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]benzamide
CID 59420609
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide (CID 91234174) is 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide is CC1CC(Cc2ccc(NC(=O)c3cccc(Br)c3)cc2)COC1C.
What is the InChIKey of 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
The InChIKey is IRZOWBNRXNBRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-14-10-17(13-25-15(14)2)11-16-6-8-20(9-7-16)23-21(24)18-4-3-5-19(22)12-18/h3-9,12,14-15,17H,10-11,13H2,1-2H3,(H,23,24).
What are the key properties of 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide has a molecular weight of 402.33 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 91234174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).