1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

C21H33N3O3 — CID 132765532

IUPAC1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)CC(CO)C1
InChIInChI=1S/C21H33N3O3/c1-17-4-3-5-20(12-17)23-8-6-21(27,7-9-23)16-22-10-11-24(18(2)26)14-19(13-22)15-25/h3-5,12,19,25,27H,6-11,13-16H2,1-2H3
InChIKeyYZBNJZMQCPXDMA-UHFFFAOYSA-N
MW375.51 g/mol
LogP1.10
Rot. Bonds4

About 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 132765532) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID132765532
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)CC(CO)C1
InChIInChI=1S/C21H33N3O3/c1-17-4-3-5-20(12-17)23-8-6-21(27,7-9-23)16-22-10-11-24(18(2)26)14-19(13-22)15-25/h3-5,12,19,25,27H,6-11,13-16H2,1-2H3
InChIKeyYZBNJZMQCPXDMA-UHFFFAOYSA-N
XLogP1.10
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132771183
1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768465
4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]piperidin-4-ol
CID 62221487
4-(aminomethyl)-1-(3-methylphenyl)piperidin-4-ol
CID 82286378
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133073576
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926
1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 123785667
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone
CID 110854215
1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
CID 42959855
1-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
CID 42957664
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108985960

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 132765532) is 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)CC(CO)C1.
What is the InChIKey of 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YZBNJZMQCPXDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-17-4-3-5-20(12-17)23-8-6-21(27,7-9-23)16-22-10-11-24(18(2)26)14-19(13-22)15-25/h3-5,12,19,25,27H,6-11,13-16H2,1-2H3.
What are the key properties of 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 375.51 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132765532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).