2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone

C15H20N2O4 — CID 115602999

IUPAC2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCc1cc2c(cc1O)OCO2)N1CCCCC1
InChIInChI=1S/C15H20N2O4/c18-12-7-14-13(20-10-21-14)6-11(12)8-16-9-15(19)17-4-2-1-3-5-17/h6-7,16,18H,1-5,8-10H2
InChIKeyFECKAELKYZLKQH-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.22
Rot. Bonds4

About 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone

2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone (PubChem CID 115602999) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
PubChem CID115602999
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
SMILESO=C(CNCc1cc2c(cc1O)OCO2)N1CCCCC1
InChIInChI=1S/C15H20N2O4/c18-12-7-14-13(20-10-21-14)6-11(12)8-16-9-15(19)17-4-2-1-3-5-17/h6-7,16,18H,1-5,8-10H2
InChIKeyFECKAELKYZLKQH-UHFFFAOYSA-N
XLogP1.22
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
CID 61211152
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
1-pyrrolidin-1-yl-2-(1,3-thiazol-5-ylmethylamino)ethanone
CID 115732052
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone (CID 115602999) is 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone is O=C(CNCc1cc2c(cc1O)OCO2)N1CCCCC1.
What is the InChIKey of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone?
The InChIKey is FECKAELKYZLKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-12-7-14-13(20-10-21-14)6-11(12)8-16-9-15(19)17-4-2-1-3-5-17/h6-7,16,18H,1-5,8-10H2.
What are the key properties of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone?
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone has a molecular weight of 292.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 115602999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).