3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide

C23H29NO7 — CID 130429556

IUPAC3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
SMILESCc1cc(-c2cccc(C(=O)N(C)C)c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C23H29NO7/c1-12-9-14(13-5-4-6-15(10-13)23(30)24(2)3)7-8-16(12)18(26)22-21(29)20(28)19(27)17(11-25)31-22/h4-10,17-22,25-29H,11H2,1-3H3/t17?,18-,19-,20+,21?,22-/m1/s1
InChIKeyVOBFHPHBWRQCQL-FFXCYSNMSA-N
MW431.49 g/mol
LogP0.24
Rot. Bonds5

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

3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide (PubChem CID 130429556) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
PubChem CID130429556
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
SMILESCc1cc(-c2cccc(C(=O)N(C)C)c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C23H29NO7/c1-12-9-14(13-5-4-6-15(10-13)23(30)24(2)3)7-8-16(12)18(26)22-21(29)20(28)19(27)17(11-25)31-22/h4-10,17-22,25-29H,11H2,1-3H3/t17?,18-,19-,20+,21?,22-/m1/s1
InChIKeyVOBFHPHBWRQCQL-FFXCYSNMSA-N
XLogP0.24
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130429547
5-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 130408826
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
3-[1-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]triazol-4-yl]benzoic acid
CID 130408973
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
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130409028
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130429628
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 130409051
7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
CID 130429463
N,N-dimethyl-3-(4-methylphenyl)benzamide
CID 121373381
methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
CID 67111358

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide (CID 130429556) is 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide is Cc1cc(-c2cccc(C(=O)N(C)C)c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide?
The InChIKey is VOBFHPHBWRQCQL-FFXCYSNMSA-N. The full InChI is InChI=1S/C23H29NO7/c1-12-9-14(13-5-4-6-15(10-13)23(30)24(2)3)7-8-16(12)18(26)22-21(29)20(28)19(27)17(11-25)31-22/h4-10,17-22,25-29H,11H2,1-3H3/t17?,18-,19-,20+,21?,22-/m1/s1.
What are the key properties of 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide?
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide has a molecular weight of 431.49 g/mol, XLogP of 0.24, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 130429556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).