1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone

C16H19N3O2 — CID 82258581

IUPAC1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone
SMILESCCOc1ccc(C(=O)CNCc2cccnc2)cc1N
InChIInChI=1S/C16H19N3O2/c1-2-21-16-6-5-13(8-14(16)17)15(20)11-19-10-12-4-3-7-18-9-12/h3-9,19H,2,10-11,17H2,1H3
InChIKeyBIXWSTQALZZVKJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.04
Rot. Bonds7

About 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone

1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone (PubChem CID 82258581) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone
PubChem CID82258581
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone
SMILESCCOc1ccc(C(=O)CNCc2cccnc2)cc1N
InChIInChI=1S/C16H19N3O2/c1-2-21-16-6-5-13(8-14(16)17)15(20)11-19-10-12-4-3-7-18-9-12/h3-9,19H,2,10-11,17H2,1H3
InChIKeyBIXWSTQALZZVKJ-UHFFFAOYSA-N
XLogP2.04
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258214
1-(3-amino-4-ethoxyphenyl)-2-(methylamino)ethanone
CID 82258591
1-(3-amino-4-ethoxyphenyl)-2-(2-methoxyethylamino)ethanone
CID 82258583
1-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82101488
1-(3-amino-4-ethoxyphenyl)-2-(3-ethoxypropylamino)ethanone
CID 82258588
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one
CID 82258463
3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 669602
1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone
CID 95410820
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39270460
1-(3-amino-4-ethoxyphenyl)-2-(cyclopropylamino)ethanone
CID 82258597

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone?
The IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone (CID 82258581) is 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone.
What is the SMILES notation for 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone?
The canonical SMILES for 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone is CCOc1ccc(C(=O)CNCc2cccnc2)cc1N.
What is the InChIKey of 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone?
The InChIKey is BIXWSTQALZZVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-21-16-6-5-13(8-14(16)17)15(20)11-19-10-12-4-3-7-18-9-12/h3-9,19H,2,10-11,17H2,1H3.
What are the key properties of 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone?
1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone has a molecular weight of 285.35 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone is sourced from PubChem (CID 82258581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).