1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one

C23H27NO3 — CID 171147036

IUPAC1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(OCC2(O)CCCN(C(=O)C=Cc3ccccc3)C2)cc1C
InChIInChI=1S/C23H27NO3/c1-18-9-11-21(15-19(18)2)27-17-23(26)13-6-14-24(16-23)22(25)12-10-20-7-4-3-5-8-20/h3-5,7-12,15,26H,6,13-14,16-17H2,1-2H3
InChIKeyRVHUMJAYLVMPIV-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.75
Rot. Bonds5

About 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one

1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 171147036) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID171147036
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(OCC2(O)CCCN(C(=O)C=Cc3ccccc3)C2)cc1C
InChIInChI=1S/C23H27NO3/c1-18-9-11-21(15-19(18)2)27-17-23(26)13-6-14-24(16-23)22(25)12-10-20-7-4-3-5-8-20/h3-5,7-12,15,26H,6,13-14,16-17H2,1-2H3
InChIKeyRVHUMJAYLVMPIV-UHFFFAOYSA-N
XLogP3.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-oxoethyl]acetamide
CID 155991676
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 155991595
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
CID 155991968
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 155991983
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 132764056
4-[(1-hydroxycyclopentyl)methoxy]-2-methylbenzoic acid
CID 107671203
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one (CID 171147036) is 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one is Cc1ccc(OCC2(O)CCCN(C(=O)C=Cc3ccccc3)C2)cc1C.
What is the InChIKey of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RVHUMJAYLVMPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-18-9-11-21(15-19(18)2)27-17-23(26)13-6-14-24(16-23)22(25)12-10-20-7-4-3-5-8-20/h3-5,7-12,15,26H,6,13-14,16-17H2,1-2H3.
What are the key properties of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 365.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171147036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).