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

C21H24ClNO2 — CID 91585466

IUPAC3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
SMILESCC1CC(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)COC1C
InChIInChI=1S/C21H24ClNO2/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)
InChIKeyUBRZWLJCZZVVIF-UHFFFAOYSA-N
MW357.88 g/mol
LogP5.20
Rot. Bonds4

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

3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide (PubChem CID 91585466) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
PubChem CID91585466
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
SMILESCC1CC(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)COC1C
InChIInChI=1S/C21H24ClNO2/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)
InChIKeyUBRZWLJCZZVVIF-UHFFFAOYSA-N
XLogP5.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981202
3-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-ylmethyl)phenyl]benzamide
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3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
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CID 47255035

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide (CID 91585466) is 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide is CC1CC(Cc2ccc(NC(=O)c3cccc(Cl)c3)cc2)COC1C.
What is the InChIKey of 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
The InChIKey is UBRZWLJCZZVVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/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-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide?
3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide has a molecular weight of 357.88 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 91585466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).