4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one

C19H30N2O2 — CID 67876271

IUPAC4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
SMILESCC(=O)CCNCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C19H30N2O2/c1-17(22)9-11-20-10-6-14-23-19-8-5-7-18(15-19)16-21-12-3-2-4-13-21/h5,7-8,15,20H,2-4,6,9-14,16H2,1H3
InChIKeyIYTFTLVNRFQUDT-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.01
Rot. Bonds10

About 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one

4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one (PubChem CID 67876271) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one.

Molecular Properties

Compound Name4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
PubChem CID67876271
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
SMILESCC(=O)CCNCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C19H30N2O2/c1-17(22)9-11-20-10-6-14-23-19-8-5-7-18(15-19)16-21-12-3-2-4-13-21/h5,7-8,15,20H,2-4,6,9-14,16H2,1H3
InChIKeyIYTFTLVNRFQUDT-UHFFFAOYSA-N
XLogP3.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one?
The IUPAC name of 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one (CID 67876271) is 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one.
What is the SMILES notation for 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one?
The canonical SMILES for 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one is CC(=O)CCNCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one?
The InChIKey is IYTFTLVNRFQUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-17(22)9-11-20-10-6-14-23-19-8-5-7-18(15-19)16-21-12-3-2-4-13-21/h5,7-8,15,20H,2-4,6,9-14,16H2,1H3.
What are the key properties of 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one?
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one is sourced from PubChem (CID 67876271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).