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

C21H25NO7 — CID 85471104

IUPACN-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(C)O)cc2)c1
InChIInChI=1S/C21H25NO7/c1-21(27)18(25)17(24)16(11-23)29-20(21)28-15-8-6-12(7-9-15)13-4-3-5-14(10-13)19(26)22-2/h3-10,16-18,20,23-25,27H,11H2,1-2H3,(H,22,26)/t16-,17-,18+,20+,21+/m1/s1
InChIKeyHLYBBXGYLKIONT-SACAXFFCSA-N
MW403.43 g/mol
LogP0.28
Rot. Bonds5

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

N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide (PubChem CID 85471104) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
PubChem CID85471104
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC NameN-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(C)O)cc2)c1
InChIInChI=1S/C21H25NO7/c1-21(27)18(25)17(24)16(11-23)29-20(21)28-15-8-6-12(7-9-15)13-4-3-5-14(10-13)19(26)22-2/h3-10,16-18,20,23-25,27H,11H2,1-2H3,(H,22,26)/t16-,17-,18+,20+,21+/m1/s1
InChIKeyHLYBBXGYLKIONT-SACAXFFCSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 123806904
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 90402216
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 71074179
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 90402416
6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
N-methyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzamide
CID 78162143

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide (CID 85471104) is N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide.
What is the SMILES notation for N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(C)O)cc2)c1.
What is the InChIKey of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
The InChIKey is HLYBBXGYLKIONT-SACAXFFCSA-N. The full InChI is InChI=1S/C21H25NO7/c1-21(27)18(25)17(24)16(11-23)29-20(21)28-15-8-6-12(7-9-15)13-4-3-5-14(10-13)19(26)22-2/h3-10,16-18,20,23-25,27H,11H2,1-2H3,(H,22,26)/t16-,17-,18+,20+,21+/m1/s1.
What are the key properties of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide?
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide has a molecular weight of 403.43 g/mol, XLogP of 0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 85471104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).