N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide

C26H34N2O4 — CID 6687508

IUPACN-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCCCC3)O2)c1
InChIInChI=1S/C26H34N2O4/c1-18-24(16-28-13-4-3-5-14-28)31-26(22-7-6-8-23(15-22)27-19(2)30)32-25(18)21-11-9-20(17-29)10-12-21/h6-12,15,18,24-26,29H,3-5,13-14,16-17H2,1-2H3,(H,27,30)/t18-,24+,25?,26+/m1/s1
InChIKeyYUDKFTZPGFOQKD-CIIMUBCGSA-N
MW438.57 g/mol
LogP4.41
Rot. Bonds6

About N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide

N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6687508) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
PubChem CID6687508
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC NameN-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCCCC3)O2)c1
InChIInChI=1S/C26H34N2O4/c1-18-24(16-28-13-4-3-5-14-28)31-26(22-7-6-8-23(15-22)27-19(2)30)32-25(18)21-11-9-20(17-29)10-12-21/h6-12,15,18,24-26,29H,3-5,13-14,16-17H2,1-2H3,(H,27,30)/t18-,24+,25?,26+/m1/s1
InChIKeyYUDKFTZPGFOQKD-CIIMUBCGSA-N
XLogP4.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6688426
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4133604
1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 3479332
5-[3-[(2R,4R,5S,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6688428
N-(3-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 3592179
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 4998962
N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 6680514
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 3332141
N-[3-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6686588
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681872
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 3403791
1-benzyl-3-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6685680

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide (CID 6687508) is N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCCCC3)O2)c1.
What is the InChIKey of N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide?
The InChIKey is YUDKFTZPGFOQKD-CIIMUBCGSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-18-24(16-28-13-4-3-5-14-28)31-26(22-7-6-8-23(15-22)27-19(2)30)32-25(18)21-11-9-20(17-29)10-12-21/h6-12,15,18,24-26,29H,3-5,13-14,16-17H2,1-2H3,(H,27,30)/t18-,24+,25?,26+/m1/s1.
What are the key properties of N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide?
N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 438.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6687508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).