2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone

C16H23NO3 — CID 116557746

IUPAC2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CNCC2CC2)cc1OCC
InChIInChI=1S/C16H23NO3/c1-3-19-15-8-7-13(9-16(15)20-4-2)14(18)11-17-10-12-5-6-12/h7-9,12,17H,3-6,10-11H2,1-2H3
InChIKeyBCKZETPPCBGBMI-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.67
Rot. Bonds9

About 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone

2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone (PubChem CID 116557746) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
PubChem CID116557746
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CNCC2CC2)cc1OCC
InChIInChI=1S/C16H23NO3/c1-3-19-15-8-7-13(9-16(15)20-4-2)14(18)11-17-10-12-5-6-12/h7-9,12,17H,3-6,10-11H2,1-2H3
InChIKeyBCKZETPPCBGBMI-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.67
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)-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119682983
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
1-(3-chloro-4-methylphenyl)-2-(cyclopropylmethylamino)ethanone
CID 107561237
2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116556276
1-(3-amino-4-ethoxyphenyl)-2-(cyclopropylamino)ethanone
CID 82258597
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
2-[4-(cyclohexylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
CID 119179211
2-(4-carbamothioyl-2-ethoxyphenoxy)-N-(cyclopropylmethyl)acetamide
CID 61388197
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone?
The IUPAC name of 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone (CID 116557746) is 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone is CCOc1ccc(C(=O)CNCC2CC2)cc1OCC.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone?
The InChIKey is BCKZETPPCBGBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-19-15-8-7-13(9-16(15)20-4-2)14(18)11-17-10-12-5-6-12/h7-9,12,17H,3-6,10-11H2,1-2H3.
What are the key properties of 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone?
2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone has a molecular weight of 277.36 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone is sourced from PubChem (CID 116557746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).