3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one

C17H26N2O2 — CID 82071355

IUPAC3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCCC2C)cc1N
InChIInChI=1S/C17H26N2O2/c1-3-21-16-9-7-14(12-15(16)18)8-10-17(20)19-11-5-4-6-13(19)2/h7,9,12-13H,3-6,8,10-11,18H2,1-2H3
InChIKeyALROQUQBQAJEFA-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.00
Rot. Bonds5

About 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one

3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 82071355) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID82071355
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCCC2C)cc1N
InChIInChI=1S/C17H26N2O2/c1-3-21-16-9-7-14(12-15(16)18)8-10-17(20)19-11-5-4-6-13(19)2/h7,9,12-13H,3-6,8,10-11,18H2,1-2H3
InChIKeyALROQUQBQAJEFA-UHFFFAOYSA-N
XLogP3.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071342
3-(3-amino-4-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071343
2-(2-ethoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 134503396
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 28633710
3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 82153381
3-(3-amino-4-prop-2-enoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 82153379
3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071334
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61094073
2-(3,4-diaminophenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 21294525
(3-amino-4-phenylmethoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 171933133
(3-amino-4-ethoxyphenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 28689913

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one (CID 82071355) is 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one is CCOc1ccc(CCC(=O)N2CCCCC2C)cc1N.
What is the InChIKey of 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is ALROQUQBQAJEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-21-16-9-7-14(12-15(16)18)8-10-17(20)19-11-5-4-6-13(19)2/h7,9,12-13H,3-6,8,10-11,18H2,1-2H3.
What are the key properties of 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one?
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 82071355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).