2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide

C18H28N2O3 — CID 155991968

IUPAC2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(OCC2(O)CCCN(CC(=O)N(C)C)C2)cc1C
InChIInChI=1S/C18H28N2O3/c1-14-6-7-16(10-15(14)2)23-13-18(22)8-5-9-20(12-18)11-17(21)19(3)4/h6-7,10,22H,5,8-9,11-13H2,1-4H3
InChIKeyHFYJEQQKYDBUFK-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.60
Rot. Bonds5

About 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide

2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 155991968) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
PubChem CID155991968
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc(OCC2(O)CCCN(CC(=O)N(C)C)C2)cc1C
InChIInChI=1S/C18H28N2O3/c1-14-6-7-16(10-15(14)2)23-13-18(22)8-5-9-20(12-18)11-17(21)19(3)4/h6-7,10,22H,5,8-9,11-13H2,1-4H3
InChIKeyHFYJEQQKYDBUFK-UHFFFAOYSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 155991983
N-[4-(difluoromethoxy)phenyl]-2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991987
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
CID 155991971
N,N-diethyl-2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155990783
N-[2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-oxoethyl]acetamide
CID 155991676
N-(5-fluoro-2-methylphenyl)-2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991884
2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide
CID 129453545
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171147036
4-[(1-hydroxycyclopentyl)methoxy]-2-methylbenzoic acid
CID 107671203
3-(3,4-dimethylphenoxy)-N-[(1-hydroxycyclobutyl)methyl]propanamide
CID 111539418
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
CID 155992351
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide (CID 155991968) is 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide is Cc1ccc(OCC2(O)CCCN(CC(=O)N(C)C)C2)cc1C.
What is the InChIKey of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is HFYJEQQKYDBUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14-6-7-16(10-15(14)2)23-13-18(22)8-5-9-20(12-18)11-17(21)19(3)4/h6-7,10,22H,5,8-9,11-13H2,1-4H3.
What are the key properties of 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide?
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 320.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155991968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).