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

C28H32N2O4 — CID 6694784

IUPACN-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C28H32N2O4/c1-20(32)29-25-10-6-9-24(15-25)28-33-26(18-30(2)17-21-7-4-3-5-8-21)16-27(34-28)23-13-11-22(19-31)12-14-23/h3-15,26-28,31H,16-19H2,1-2H3,(H,29,32)/t26-,27+,28+/m0/s1
InChIKeyIBTCOBKZHHILKH-UPRLRBBYSA-N
MW460.57 g/mol
LogP4.81
Rot. Bonds8

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

N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6694784) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
PubChem CID6694784
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C28H32N2O4/c1-20(32)29-25-10-6-9-24(15-25)28-33-26(18-30(2)17-21-7-4-3-5-8-21)16-27(34-28)23-13-11-22(19-31)12-14-23/h3-15,26-28,31H,16-19H2,1-2H3,(H,29,32)/t26-,27+,28+/m0/s1
InChIKeyIBTCOBKZHHILKH-UPRLRBBYSA-N
XLogP4.81
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5092884
4-[3-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6700278
[4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 3571746
(2S)-N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6694780
[(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6697306
N-[[3-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6694827
N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6700321
N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6708084
1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6700309
1-benzyl-3-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6694815
N-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 4623518
[1-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4114518

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6694784) is N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The InChIKey is IBTCOBKZHHILKH-UPRLRBBYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-20(32)29-25-10-6-9-24(15-25)28-33-26(18-30(2)17-21-7-4-3-5-8-21)16-27(34-28)23-13-11-22(19-31)12-14-23/h3-15,26-28,31H,16-19H2,1-2H3,(H,29,32)/t26-,27+,28+/m0/s1.
What are the key properties of N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 460.57 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6694784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).