[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone

C20H30N2O2 — CID 70719016

IUPAC[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCCC(O)(CN3CCCC3)C2)cc1C
InChIInChI=1S/C20H30N2O2/c1-15-11-17(3)18(12-16(15)2)19(23)22-10-6-7-20(24,14-22)13-21-8-4-5-9-21/h11-12,24H,4-10,13-14H2,1-3H3
InChIKeyNKTWIZDRANMPAN-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.67
Rot. Bonds3

About [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone

[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone (PubChem CID 70719016) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
PubChem CID70719016
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCCC(O)(CN3CCCC3)C2)cc1C
InChIInChI=1S/C20H30N2O2/c1-15-11-17(3)18(12-16(15)2)19(23)22-10-6-7-20(24,14-22)13-21-8-4-5-9-21/h11-12,24H,4-10,13-14H2,1-3H3
InChIKeyNKTWIZDRANMPAN-UHFFFAOYSA-N
XLogP2.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
Mesityl[4-(1-piperidinylcarbonyl)phenyl]methanone
CID 767034
[2,5-Dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 73334699
[4-(1-Hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one
CID 163382038
US11807646, Example 27
CID 139370153
1-(3,4-Dimethylbenzoyl)-4-ethylpiperazine
CID 807786
N,2,4-trimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 40108207
2-[4-(2,5-dimethylbenzoyl)-2-morpholinyl]-N,N-dimethylethanamine
CID 45235539
2-(2,4,5-Trimethylbenzoyl)-2,7-diazaspiro[4.5]decane
CID 56754594
N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
CID 56903953
[(3R*,4R*)-1-(2,6-dimethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704807

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
The IUPAC name of [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone (CID 70719016) is [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone.
What is the SMILES notation for [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
The canonical SMILES for [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCCC(O)(CN3CCCC3)C2)cc1C.
What is the InChIKey of [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
The InChIKey is NKTWIZDRANMPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15-11-17(3)18(12-16(15)2)19(23)22-10-6-7-20(24,14-22)13-21-8-4-5-9-21/h11-12,24H,4-10,13-14H2,1-3H3.
What are the key properties of [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone?
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone has a molecular weight of 330.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2,4,5-trimethylphenyl)methanone is sourced from PubChem (CID 70719016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).