1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one

C20H23NO2 — CID 122651379

IUPAC1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one
SMILESCNC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)C(C)C
InChIInChI=1S/C20H23NO2/c1-14(2)19(22)18(21-3)13-15-9-11-17(12-10-15)20(23)16-7-5-4-6-8-16/h4-12,14,18,21H,13H2,1-3H3
InChIKeyBXSHNJWNVOBCCK-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.27
Rot. Bonds7

About 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one

1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one (PubChem CID 122651379) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one.

Molecular Properties

Compound Name1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one
PubChem CID122651379
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one
SMILESCNC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)C(C)C
InChIInChI=1S/C20H23NO2/c1-14(2)19(22)18(21-3)13-15-9-11-17(12-10-15)20(23)16-7-5-4-6-8-16/h4-12,14,18,21H,13H2,1-3H3
InChIKeyBXSHNJWNVOBCCK-UHFFFAOYSA-N
XLogP3.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(4-benzoylphenyl)methyl-tris(2-methylpropyl)phosphanium
CID 57341479
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)-3-phenyl-2-(propan-2-ylamino)propanamide
CID 171756988
1-(3-hydroxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 56974178
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
3-[(4-benzoylphenyl)methyl]-1-phenylpentane-2,4-dione
CID 68503965
methyl (2S)-3-(4-benzoylphenyl)-2-[2-[(2S)-2-(methylamino)-3-(3-methyldiazirin-3-yl)propanoyl]oxyethylamino]propanoate
CID 139335637

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one?
The IUPAC name of 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one (CID 122651379) is 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one.
What is the SMILES notation for 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one?
The canonical SMILES for 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one is CNC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)C(C)C.
What is the InChIKey of 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one?
The InChIKey is BXSHNJWNVOBCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-14(2)19(22)18(21-3)13-15-9-11-17(12-10-15)20(23)16-7-5-4-6-8-16/h4-12,14,18,21H,13H2,1-3H3.
What are the key properties of 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one?
1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one has a molecular weight of 309.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one is sourced from PubChem (CID 122651379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).