N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide

C22H27NO7 — CID 123986394

IUPACN-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC3OC(C(C)O)C(O)C(O)C3O)c(C)c2)c1
InChIInChI=1S/C22H27NO7/c1-11-9-14(13-5-4-6-15(10-13)21(28)23-3)7-8-16(11)29-22-19(27)17(25)18(26)20(30-22)12(2)24/h4-10,12,17-20,22,24-27H,1-3H3,(H,23,28)
InChIKeyDXVSAJOMIUKAPA-UHFFFAOYSA-N
MW417.46 g/mol
LogP0.59
Rot. Bonds5

About N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide

N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide (PubChem CID 123986394) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
PubChem CID123986394
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC NameN-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(OC3OC(C(C)O)C(O)C(O)C3O)c(C)c2)c1
InChIInChI=1S/C22H27NO7/c1-11-9-14(13-5-4-6-15(10-13)21(28)23-3)7-8-16(11)29-22-19(27)17(25)18(26)20(30-22)12(2)24/h4-10,12,17-20,22,24-27H,1-3H3,(H,23,28)
InChIKeyDXVSAJOMIUKAPA-UHFFFAOYSA-N
XLogP0.59
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 90441611
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
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
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 163510195
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid
CID 90402098
3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide
CID 144730405
[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 134423213
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 130408757

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide (CID 123986394) is N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide.
What is the SMILES notation for N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide is CNC(=O)c1cccc(-c2ccc(OC3OC(C(C)O)C(O)C(O)C3O)c(C)c2)c1.
What is the InChIKey of N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide?
The InChIKey is DXVSAJOMIUKAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-11-9-14(13-5-4-6-15(10-13)21(28)23-3)7-8-16(11)29-22-19(27)17(25)18(26)20(30-22)12(2)24/h4-10,12,17-20,22,24-27H,1-3H3,(H,23,28).
What are the key properties of N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide?
N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide has a molecular weight of 417.46 g/mol, XLogP of 0.59, 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-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 123986394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).