2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone

C16H25NO3 — CID 116556276

IUPAC2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CNC(C)CC)cc1OCC
InChIInChI=1S/C16H25NO3/c1-5-12(4)17-11-14(18)13-8-9-15(19-6-2)16(10-13)20-7-3/h8-10,12,17H,5-7,11H2,1-4H3
InChIKeyHKJGOMADIKMWNN-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.05
Rot. Bonds9

About 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone

2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone (PubChem CID 116556276) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone
PubChem CID116556276
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CNC(C)CC)cc1OCC
InChIInChI=1S/C16H25NO3/c1-5-12(4)17-11-14(18)13-8-9-15(19-6-2)16(10-13)20-7-3/h8-10,12,17H,5-7,11H2,1-4H3
InChIKeyHKJGOMADIKMWNN-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
CID 116553831
2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116557746
2-[2-ethoxy-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154190033
N-[(2S)-butan-2-yl]-3-ethoxy-4-methoxybenzamide
CID 94335981
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
3,4-diethoxy-N-(1-hydroxypropan-2-yl)benzamide
CID 43418840
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
3,4-diethoxy-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59910538
N-(1-cyanopropan-2-yl)-3,4-diethoxybenzamide
CID 47087147
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone?
The IUPAC name of 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone (CID 116556276) is 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone.
What is the SMILES notation for 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone?
The canonical SMILES for 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone is CCOc1ccc(C(=O)CNC(C)CC)cc1OCC.
What is the InChIKey of 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone?
The InChIKey is HKJGOMADIKMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-12(4)17-11-14(18)13-8-9-15(19-6-2)16(10-13)20-7-3/h8-10,12,17H,5-7,11H2,1-4H3.
What are the key properties of 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone?
2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone has a molecular weight of 279.38 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone is sourced from PubChem (CID 116556276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).