(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide

C14H19NO3 — CID 101399645

IUPAC(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
SMILESCOc1ccc(C(=O)[C@@H](C)CC(=O)N(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-10(9-13(16)15(2)3)14(17)11-5-7-12(18-4)8-6-11/h5-8,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyNJVAAQHSTMPXPF-JTQLQIEISA-N
MW249.31 g/mol
LogP1.99
Rot. Bonds5

About (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide

(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide (PubChem CID 101399645) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
PubChem CID101399645
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
SMILESCOc1ccc(C(=O)[C@@H](C)CC(=O)N(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-10(9-13(16)15(2)3)14(17)11-5-7-12(18-4)8-6-11/h5-8,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyNJVAAQHSTMPXPF-JTQLQIEISA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(3R)-4-(4-methoxyphenyl)-N,N-dimethyl-3-naphthalen-2-yl-4-oxobutanamide
CID 101399644
2-[ethyl-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-N,N-dimethylacetamide
CID 62037090
3-(4-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 165177985
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
2-[2-methoxyethyl(methyl)amino]-1-(4-methoxyphenyl)propan-1-one
CID 61427604
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide?
The IUPAC name of (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide (CID 101399645) is (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide.
What is the SMILES notation for (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide?
The canonical SMILES for (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide is COc1ccc(C(=O)[C@@H](C)CC(=O)N(C)C)cc1.
What is the InChIKey of (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide?
The InChIKey is NJVAAQHSTMPXPF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(9-13(16)15(2)3)14(17)11-5-7-12(18-4)8-6-11/h5-8,10H,9H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide?
(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide has a molecular weight of 249.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide is sourced from PubChem (CID 101399645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).