[1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone

C23H27NO2 — CID 134821090

IUPAC[1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)C2=CCN(Cc3ccccc3)CC2CO)c(C)c1
InChIInChI=1S/C23H27NO2/c1-16-11-17(2)22(18(3)12-16)23(26)21-9-10-24(14-20(21)15-25)13-19-7-5-4-6-8-19/h4-9,11-12,20,25H,10,13-15H2,1-3H3
InChIKeySNCMQOIZEBMWSY-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.85
Rot. Bonds5

About [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone

[1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 134821090) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID134821090
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name[1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)C2=CCN(Cc3ccccc3)CC2CO)c(C)c1
InChIInChI=1S/C23H27NO2/c1-16-11-17(2)22(18(3)12-16)23(26)21-9-10-24(14-20(21)15-25)13-19-7-5-4-6-8-19/h4-9,11-12,20,25H,10,13-15H2,1-3H3
InChIKeySNCMQOIZEBMWSY-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-{[4-(Hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenyl)ethanone
CID 16191336
2-(1-Benzylpiperidin-4-yl)-1-[4-(hydroxymethyl)phenyl]ethanone;hydrate
CID 44358059
1-(3-{[4-Benzyl-4-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)ethanone
CID 16191416
(3S*,4R*)-3-benzyl-1-(3,4-dimethylbenzoyl)-4-methylpiperidin-4-ol
CID 56741442
(3S*,4R*)-3-benzyl-1-(2,3-dimethylbenzoyl)-4-methyl-4-piperidinol
CID 56901190
N,N-diethyl-2-(4-hydroxybutanoyl)benzamide
CID 134878860
N,N-diethyl-2-(4-hydroxypentanoyl)benzamide
CID 134878903
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 133134327
6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 171359865
2-(1-Benzyl-piperidin-4-yl)-1-(4-hydroxymethyl-phenyl)-ethanone;0.5hydrate
CID 10019100
4-[4-(3,4-Dimethylbenzoyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 21438435
2-fluoro-4-[7-(2-hydroxyacetyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N,N-dimethylbenzamide
CID 58055166

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone (CID 134821090) is [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)C2=CCN(Cc3ccccc3)CC2CO)c(C)c1.
What is the InChIKey of [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is SNCMQOIZEBMWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-16-11-17(2)22(18(3)12-16)23(26)21-9-10-24(14-20(21)15-25)13-19-7-5-4-6-8-19/h4-9,11-12,20,25H,10,13-15H2,1-3H3.
What are the key properties of [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone?
[1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 349.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 134821090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).