1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone

C17H25NO3 — CID 82016086

IUPAC1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2CCC(OCCO)CC2)cc1C
InChIInChI=1S/C17H25NO3/c1-13-3-4-15(11-14(13)2)17(20)12-18-7-5-16(6-8-18)21-10-9-19/h3-4,11,16,19H,5-10,12H2,1-2H3
InChIKeyMPJKYHAIQQFJOA-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.96
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone

1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone (PubChem CID 82016086) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
PubChem CID82016086
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2CCC(OCCO)CC2)cc1C
InChIInChI=1S/C17H25NO3/c1-13-3-4-15(11-14(13)2)17(20)12-18-7-5-16(6-8-18)21-10-9-19/h3-4,11,16,19H,5-10,12H2,1-2H3
InChIKeyMPJKYHAIQQFJOA-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxyethoxy)piperidin-1-yl]-1-(2-methylphenyl)ethanone
CID 82691118
2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796
2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 63164662
1-(4-chlorophenyl)-2-(4-ethoxypiperidin-1-yl)ethanone
CID 61216135
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112748138
1-(3-bromophenyl)-2-(4-ethoxypiperidin-1-yl)ethanone
CID 61215953
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
3-[4-(2-hydroxyethoxy)piperidin-1-yl]-1-phenylpropan-1-one
CID 82691756
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3,4-dimethylphenyl)ethanone
CID 63150899
2-(4-methylpiperidin-1-yl)-1-(3-methyl-4-propoxyphenyl)ethanone
CID 82051417
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone (CID 82016086) is 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone is Cc1ccc(C(=O)CN2CCC(OCCO)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone?
The InChIKey is MPJKYHAIQQFJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-3-4-15(11-14(13)2)17(20)12-18-7-5-16(6-8-18)21-10-9-19/h3-4,11,16,19H,5-10,12H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone?
1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone has a molecular weight of 291.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 82016086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).