3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one

C17H24N2O2 — CID 82153393

IUPAC3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
SMILESC=CCOc1ccc(CCC(=O)N2CCCCC2)cc1N
InChIInChI=1S/C17H24N2O2/c1-2-12-21-16-8-6-14(13-15(16)18)7-9-17(20)19-10-4-3-5-11-19/h2,6,8,13H,1,3-5,7,9-12,18H2
InChIKeyBWSUJFMRPJWZLG-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.78
Rot. Bonds6

About 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one

3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one (PubChem CID 82153393) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
PubChem CID82153393
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
SMILESC=CCOc1ccc(CCC(=O)N2CCCCC2)cc1N
InChIInChI=1S/C17H24N2O2/c1-2-12-21-16-8-6-14(13-15(16)18)7-9-17(20)19-10-4-3-5-11-19/h2,6,8,13H,1,3-5,7,9-12,18H2
InChIKeyBWSUJFMRPJWZLG-UHFFFAOYSA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070972
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 82153341
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one
CID 39113473
3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid
CID 167560593
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355
3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070956
3-(3-amino-4-prop-2-enoxyphenyl)-N-ethyl-N-phenylpropanamide
CID 82153394
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one (CID 82153393) is 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one is C=CCOc1ccc(CCC(=O)N2CCCCC2)cc1N.
What is the InChIKey of 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one?
The InChIKey is BWSUJFMRPJWZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-12-21-16-8-6-14(13-15(16)18)7-9-17(20)19-10-4-3-5-11-19/h2,6,8,13H,1,3-5,7,9-12,18H2.
What are the key properties of 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one?
3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 82153393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).