3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one

C20H25NO2 — CID 41098265

IUPAC3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
SMILESCC[C@@H](C)c1ccc(NCCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H25NO2/c1-4-15(2)16-5-9-18(10-6-16)21-14-13-20(22)17-7-11-19(23-3)12-8-17/h5-12,15,21H,4,13-14H2,1-3H3/t15-/m1/s1
InChIKeyXYEAJLUHFJSWED-OAHLLOKOSA-N
MW311.43 g/mol
LogP4.89
Rot. Bonds8

About 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one

3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 41098265) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
PubChem CID41098265
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
SMILESCC[C@@H](C)c1ccc(NCCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H25NO2/c1-4-15(2)16-5-9-18(10-6-16)21-14-13-20(22)17-7-11-19(23-3)12-8-17/h5-12,15,21H,4,13-14H2,1-3H3/t15-/m1/s1
InChIKeyXYEAJLUHFJSWED-OAHLLOKOSA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
CID 3555461
3-anilino-1-(4-methoxyphenyl)propan-1-one
CID 766931
1-(4-butan-2-ylphenyl)-4-(methylamino)butan-1-one
CID 116915878
1-(4-fluorophenyl)-3-(4-propan-2-ylanilino)propan-1-one
CID 4249451
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863538
1-(4-butan-2-ylphenyl)-2-(3-methoxyphenyl)ethanone
CID 43337811
methoxymethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308556
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568416
1-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propan-1-one
CID 975228
3-(4-methoxyanilino)-N-propylpropanamide
CID 109011414
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
1-(4-methoxyphenyl)-3-[4-[(2S)-2-methylpiperidine-1-carbonyl]anilino]propan-1-one
CID 7298536

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one (CID 41098265) is 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one is CC[C@@H](C)c1ccc(NCCC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is XYEAJLUHFJSWED-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-15(2)16-5-9-18(10-6-16)21-14-13-20(22)17-7-11-19(23-3)12-8-17/h5-12,15,21H,4,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one?
3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 311.43 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 41098265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).