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

C22H27NO7 — CID 134423115

IUPAC3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCCc1cc(-c2cccc(C(=O)NC)c2)ccc1O[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C22H27NO7/c1-3-12-9-14(13-5-4-6-15(10-13)21(28)23-2)7-8-16(12)29-22-20(27)19(26)18(25)17(11-24)30-22/h4-10,17-20,22,24-27H,3,11H2,1-2H3,(H,23,28)/t17?,18-,19?,20?,22+/m1/s1
InChIKeyYQHUJFBLJWTNSR-SHXPIXBDSA-N
MW417.46 g/mol
LogP0.45
Rot. Bonds6

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

3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide (PubChem CID 134423115) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
PubChem CID134423115
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCCc1cc(-c2cccc(C(=O)NC)c2)ccc1O[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C22H27NO7/c1-3-12-9-14(13-5-4-6-15(10-13)21(28)23-2)7-8-16(12)29-22-20(27)19(26)18(25)17(11-24)30-22/h4-10,17-20,22,24-27H,3,11H2,1-2H3,(H,23,28)/t17?,18-,19?,20?,22+/m1/s1
InChIKeyYQHUJFBLJWTNSR-SHXPIXBDSA-N
XLogP0.45
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
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
1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 57413591
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
N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 71074179
methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71074578
N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
CID 123986394
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 85471104
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 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The IUPAC name of 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide (CID 134423115) is 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide is CCc1cc(-c2cccc(C(=O)NC)c2)ccc1O[C@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The InChIKey is YQHUJFBLJWTNSR-SHXPIXBDSA-N. The full InChI is InChI=1S/C22H27NO7/c1-3-12-9-14(13-5-4-6-15(10-13)21(28)23-2)7-8-16(12)29-22-20(27)19(26)18(25)17(11-24)30-22/h4-10,17-20,22,24-27H,3,11H2,1-2H3,(H,23,28)/t17?,18-,19?,20?,22+/m1/s1.
What are the key properties of 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide has a molecular weight of 417.46 g/mol, XLogP of 0.45, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 134423115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).