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

C34H36N2O4 — CID 6708084

IUPACN-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C34H36N2O4/c1-25(38)35-31-18-16-30(17-19-31)34-39-32(20-33(40-34)29-14-12-28(24-37)13-15-29)23-36(21-26-8-4-2-5-9-26)22-27-10-6-3-7-11-27/h2-19,32-34,37H,20-24H2,1H3,(H,35,38)/t32-,33+,34+/m1/s1
InChIKeyMOUNAWAVPLAAIZ-WKNISULPSA-N
MW536.67 g/mol
LogP6.39
Rot. Bonds10

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

N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6708084) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
PubChem CID6708084
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC NameN-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C34H36N2O4/c1-25(38)35-31-18-16-30(17-19-31)34-39-32(20-33(40-34)29-14-12-28(24-37)13-15-29)23-36(21-26-8-4-2-5-9-26)22-27-10-6-3-7-11-27/h2-19,32-34,37H,20-24H2,1H3,(H,35,38)/t32-,33+,34+/m1/s1
InChIKeyMOUNAWAVPLAAIZ-WKNISULPSA-N
XLogP6.39
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 3593305
N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 6708079
N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
CID 6678678
ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6707041
ethyl 2-[[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6708090
N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 4596652
N-[[3-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6697357
N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6708082
N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6678679
N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6694784
N-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5092884
[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-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6708084) is N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
The InChIKey is MOUNAWAVPLAAIZ-WKNISULPSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-25(38)35-31-18-16-30(17-19-31)34-39-32(20-33(40-34)29-14-12-28(24-37)13-15-29)23-36(21-26-8-4-2-5-9-26)22-27-10-6-3-7-11-27/h2-19,32-34,37H,20-24H2,1H3,(H,35,38)/t32-,33+,34+/m1/s1.
What are the key properties of N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?
N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 536.67 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6708084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).