[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone

C27H34N2O3 — CID 139012650

IUPAC[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-21-9-11-23(12-10-21)25(31)29-15-5-8-24(19-29)26(32)28-16-13-27(20-30,14-17-28)18-22-6-3-2-4-7-22/h2-4,6-7,9-12,24,30H,5,8,13-20H2,1H3
InChIKeyAOEDRXXLDISRSE-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.69
Rot. Bonds5

About [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone

[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone (PubChem CID 139012650) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
PubChem CID139012650
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-21-9-11-23(12-10-21)25(31)29-15-5-8-24(19-29)26(32)28-16-13-27(20-30,14-17-28)18-22-6-3-2-4-7-22/h2-4,6-7,9-12,24,30H,5,8,13-20H2,1H3
InChIKeyAOEDRXXLDISRSE-UHFFFAOYSA-N
XLogP3.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 139006941
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 78861461
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 120815084
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
The IUPAC name of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone (CID 139012650) is [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone is Cc1ccc(C(=O)N2CCCC(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)C2)cc1.
What is the InChIKey of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
The InChIKey is AOEDRXXLDISRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-21-9-11-23(12-10-21)25(31)29-15-5-8-24(19-29)26(32)28-16-13-27(20-30,14-17-28)18-22-6-3-2-4-7-22/h2-4,6-7,9-12,24,30H,5,8,13-20H2,1H3.
What are the key properties of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone?
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone has a molecular weight of 434.58 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 139012650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).