2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane

C22H31NO3 — CID 158870745

IUPAC2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane
SMILESC.CCC(Cc1ccccc1)(C(=O)c1ccc(OCCO)cc1)N(C)C
InChIInChI=1S/C21H27NO3.CH4/c1-4-21(22(2)3,16-17-8-6-5-7-9-17)20(24)18-10-12-19(13-11-18)25-15-14-23;/h5-13,23H,4,14-16H2,1-3H3;1H4
InChIKeyJBUSSOONZAMZGO-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.83
Rot. Bonds9

About 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane

2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane (PubChem CID 158870745) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane.

Molecular Properties

Compound Name2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane
PubChem CID158870745
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane
SMILESC.CCC(Cc1ccccc1)(C(=O)c1ccc(OCCO)cc1)N(C)C
InChIInChI=1S/C21H27NO3.CH4/c1-4-21(22(2)3,16-17-8-6-5-7-9-17)20(24)18-10-12-19(13-11-18)25-15-14-23;/h5-13,23H,4,14-16H2,1-3H3;1H4
InChIKeyJBUSSOONZAMZGO-UHFFFAOYSA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-2-(dimethylamino)-1-[4-[2-ethoxyethyl(methyl)amino]phenyl]butan-1-one
CID 139417323
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
CID 158663548
2-benzyl-2-(dimethylamino)-1-[4-(3-methoxypropylamino)phenyl]butan-1-one
CID 19049465
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-(dimethylamino)-2-ethyl-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 79061219
2-(dimethylamino)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(4-morpholin-2-ylphenyl)butan-1-one
CID 175078141
2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755063
2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
2-(dimethylamino)-2-ethyl-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]butan-1-one
CID 143086389
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane?
The IUPAC name of 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane (CID 158870745) is 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane.
What is the SMILES notation for 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane?
The canonical SMILES for 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane is C.CCC(Cc1ccccc1)(C(=O)c1ccc(OCCO)cc1)N(C)C.
What is the InChIKey of 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane?
The InChIKey is JBUSSOONZAMZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.CH4/c1-4-21(22(2)3,16-17-8-6-5-7-9-17)20(24)18-10-12-19(13-11-18)25-15-14-23;/h5-13,23H,4,14-16H2,1-3H3;1H4.
What are the key properties of 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane?
2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane has a molecular weight of 357.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane is sourced from PubChem (CID 158870745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).