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

C20H23NO7 — CID 46838220

IUPACN-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H23NO7/c1-21-19(26)13-4-2-3-12(9-13)11-5-7-14(8-6-11)27-20-18(25)17(24)16(23)15(10-22)28-20/h2-9,15-18,20,22-25H,10H2,1H3,(H,21,26)/t15-,16-,17+,18+,20+/m1/s1
InChIKeyVFTSDWMJWKJCAA-JGLNRKDHSA-N
MW389.40 g/mol
LogP-0.11
Rot. Bonds5

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

N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (PubChem CID 46838220) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
PubChem CID46838220
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC NameN-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H23NO7/c1-21-19(26)13-4-2-3-12(9-13)11-5-7-14(8-6-11)27-20-18(25)17(24)16(23)15(10-22)28-20/h2-9,15-18,20,22-25H,10H2,1H3,(H,21,26)/t15-,16-,17+,18+,20+/m1/s1
InChIKeyVFTSDWMJWKJCAA-JGLNRKDHSA-N
XLogP-0.11
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4'-(alpha-D-mannopyranosyloxy)biphenyl-3-carboxylate
CID 45490027
5-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}1,~{n}3-Dimethyl-Benzene-1,3-Dicarboxamide
CID 57413592
3-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}-Methyl-Benzamide
CID 57413864
N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide
CID 445579
1-N,3-N-dimethyl-5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 46838771
Dihydroxyacidissiminol
CID 101676196
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 46838627
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 46837520
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethyl]benzamide
CID 46837658
N1,N3-Dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]benzene-1,3-dicarboxamide
CID 57413591
3-[3-chloro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 57413863
N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 57413865

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (CID 46838220) is N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)oxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The InChIKey is VFTSDWMJWKJCAA-JGLNRKDHSA-N. The full InChI is InChI=1S/C20H23NO7/c1-21-19(26)13-4-2-3-12(9-13)11-5-7-14(8-6-11)27-20-18(25)17(24)16(23)15(10-22)28-20/h2-9,15-18,20,22-25H,10H2,1H3,(H,21,26)/t15-,16-,17+,18+,20+/m1/s1.
What are the key properties of N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide has a molecular weight of 389.40 g/mol, XLogP of -0.11, 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)oxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 46838220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).