N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

C33H41N3O5 — CID 58731485

IUPACN-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
SMILESCN(Cc1ccccc1)CC1CC(c2ccccc2)OC(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)O1
InChIInChI=1S/C33H41N3O5/c1-36(23-25-12-6-4-7-13-25)24-29-22-30(26-14-8-5-9-15-26)41-33(40-29)27-18-20-28(21-19-27)34-31(37)16-10-2-3-11-17-32(38)35-39/h4-9,12-15,18-21,29-30,33,39H,2-3,10-11,16-17,22-24H2,1H3,(H,34,37)(H,35,38)
InChIKeyGARLQSYBXTWRMI-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.15
Rot. Bonds14

About N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 58731485) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
PubChem CID58731485
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC NameN-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
SMILESCN(Cc1ccccc1)CC1CC(c2ccccc2)OC(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)O1
InChIInChI=1S/C33H41N3O5/c1-36(23-25-12-6-4-7-13-25)24-29-22-30(26-14-8-5-9-15-26)41-33(40-29)27-18-20-28(21-19-27)34-31(37)16-10-2-3-11-17-32(38)35-39/h4-9,12-15,18-21,29-30,33,39H,2-3,10-11,16-17,22-24H2,1H3,(H,34,37)(H,35,38)
InChIKeyGARLQSYBXTWRMI-UHFFFAOYSA-N
XLogP6.15
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 4662833
N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
CID 6678678
N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6677029
N'-hydroxy-N-[4-[6-(methoxymethyl)-2-phenyl-1,3-dioxan-4-yl]phenyl]octanediamide
CID 23654039
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6673713
N-[[2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 6673464
N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 6675069
N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 3442800
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 4209578
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 3887668
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 4666798
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (CID 58731485) is N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is CN(Cc1ccccc1)CC1CC(c2ccccc2)OC(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)O1.
What is the InChIKey of N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is GARLQSYBXTWRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-36(23-25-12-6-4-7-13-25)24-29-22-30(26-14-8-5-9-15-26)41-33(40-29)27-18-20-28(21-19-27)34-31(37)16-10-2-3-11-17-32(38)35-39/h4-9,12-15,18-21,29-30,33,39H,2-3,10-11,16-17,22-24H2,1H3,(H,34,37)(H,35,38).
What are the key properties of N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?
N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 559.71 g/mol, XLogP of 6.15, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[benzyl(methyl)amino]methyl]-6-phenyl-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 58731485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).