N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

C33H40N2O4 — CID 5109302

IUPACN-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESCC1C(CN2CCCCCCC2)OC(c2ccc(NC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C33H40N2O4/c1-24-30(22-35-20-8-3-2-4-9-21-35)38-33(39-31(24)26-14-12-25(23-36)13-15-26)28-16-18-29(19-17-28)34-32(37)27-10-6-5-7-11-27/h5-7,10-19,24,30-31,33,36H,2-4,8-9,20-23H2,1H3,(H,34,37)
InChIKeyOXPAYNHFYNHKGM-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.49
Rot. Bonds7

About N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 5109302) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID5109302
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC NameN-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESCC1C(CN2CCCCCCC2)OC(c2ccc(NC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C33H40N2O4/c1-24-30(22-35-20-8-3-2-4-9-21-35)38-33(39-31(24)26-14-12-25(23-36)13-15-26)28-16-18-29(19-17-28)34-32(37)27-10-6-5-7-11-27/h5-7,10-19,24,30-31,33,36H,2-4,8-9,20-23H2,1H3,(H,34,37)
InChIKeyOXPAYNHFYNHKGM-UHFFFAOYSA-N
XLogP6.49
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4199071
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4133604
N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6705900
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-acetylphenyl)-2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 3592179
[1-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3477238
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 3659049
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
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-[(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
6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
CID 3394116
1-benzyl-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6704093

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 5109302) is N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is CC1C(CN2CCCCCCC2)OC(c2ccc(NC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is OXPAYNHFYNHKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-24-30(22-35-20-8-3-2-4-9-21-35)38-33(39-31(24)26-14-12-25(23-36)13-15-26)28-16-18-29(19-17-28)34-32(37)27-10-6-5-7-11-27/h5-7,10-19,24,30-31,33,36H,2-4,8-9,20-23H2,1H3,(H,34,37).
What are the key properties of N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 528.69 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 5109302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).