[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride

C19H29ClN2O4 — CID 16640927

IUPAC[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride
SMILESCC(=O)OCC(=O)NCCCOc1cccc(C[NH+]2CCCCC2)c1.[Cl-]
InChIInChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H
InChIKeyFEWCTJHCXOHWNL-UHFFFAOYSA-N
MW384.90 g/mol
LogP-2.29
Rot. Bonds9

About [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride

[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride (PubChem CID 16640927) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride.

Molecular Properties

Compound Name[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride
PubChem CID16640927
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride
SMILESCC(=O)OCC(=O)NCCCOc1cccc(C[NH+]2CCCCC2)c1.[Cl-]
InChIInChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H
InChIKeyFEWCTJHCXOHWNL-UHFFFAOYSA-N
XLogP-2.29
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
[2-oxo-2-[3-(3-propylphenoxy)propylamino]ethyl] acetate
CID 71072933
[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate
CID 54404063
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
2-(3-ethylphenoxy)-N-(3-methoxypropyl)acetamide
CID 60623442
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 174805752
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
2-[(4-methylphenyl)methoxy]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 58756726
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride?
The IUPAC name of [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride (CID 16640927) is [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride.
What is the SMILES notation for [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride?
The canonical SMILES for [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride is CC(=O)OCC(=O)NCCCOc1cccc(C[NH+]2CCCCC2)c1.[Cl-].
What is the InChIKey of [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride?
The InChIKey is FEWCTJHCXOHWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H.
What are the key properties of [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride?
[2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride has a molecular weight of 384.90 g/mol, XLogP of -2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propylamino]ethyl] acetate chloride is sourced from PubChem (CID 16640927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).