N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide

C21H25NO7 — CID 86697641

IUPACN-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide
SMILESCNC(=O)c1cccc(Oc2cc(C)cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1
InChIInChI=1S/C21H25NO7/c1-11-6-13(20-19(26)18(25)17(24)16(10-23)29-20)9-15(7-11)28-14-5-3-4-12(8-14)21(27)22-2/h3-9,16-20,23-26H,10H2,1-2H3,(H,22,27)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyFPEOVYMUJOZNEV-SWBPCFCJSA-N
MW403.43 g/mol
LogP0.66
Rot. Bonds5

About N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide

N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide (PubChem CID 86697641) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide.

Molecular Properties

Compound NameN-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide
PubChem CID86697641
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC NameN-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide
SMILESCNC(=O)c1cccc(Oc2cc(C)cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1
InChIInChI=1S/C21H25NO7/c1-11-6-13(20-19(26)18(25)17(24)16(10-23)29-20)9-15(7-11)28-14-5-3-4-12(8-14)21(27)22-2/h3-9,16-20,23-26H,10H2,1-2H3,(H,22,27)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyFPEOVYMUJOZNEV-SWBPCFCJSA-N
XLogP0.66
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-fluoro-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
CID 86697639
3-[4-fluoro-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
CID 86697637
N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143
dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate
CID 71732083
1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
CID 71730798
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
N'-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxybenzohydrazide
CID 3116836
1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide
CID 123435829
N-naphthalen-2-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 78162415

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide?
The IUPAC name of N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide (CID 86697641) is N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide.
What is the SMILES notation for N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide?
The canonical SMILES for N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide is CNC(=O)c1cccc(Oc2cc(C)cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)c1.
What is the InChIKey of N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide?
The InChIKey is FPEOVYMUJOZNEV-SWBPCFCJSA-N. The full InChI is InChI=1S/C21H25NO7/c1-11-6-13(20-19(26)18(25)17(24)16(10-23)29-20)9-15(7-11)28-14-5-3-4-12(8-14)21(27)22-2/h3-9,16-20,23-26H,10H2,1-2H3,(H,22,27)/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide?
N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide has a molecular weight of 403.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzamide is sourced from PubChem (CID 86697641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).