1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid

C21H33NO4 — CID 154919917

IUPAC1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid
SMILESO=CO.c1ccc(CCCC2CCN(CCC3COCCO3)CC2)cc1
InChIInChI=1S/C20H31NO2.CH2O2/c1-2-5-18(6-3-1)7-4-8-19-9-12-21(13-10-19)14-11-20-17-22-15-16-23-20;2-1-3/h1-3,5-6,19-20H,4,7-17H2;1H,(H,2,3)
InChIKeyDWELYAKCSZRVSM-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.23
Rot. Bonds7

About 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid

1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid (PubChem CID 154919917) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid.

Molecular Properties

Compound Name1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid
PubChem CID154919917
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid
SMILESO=CO.c1ccc(CCCC2CCN(CCC3COCCO3)CC2)cc1
InChIInChI=1S/C20H31NO2.CH2O2/c1-2-5-18(6-3-1)7-4-8-19-9-12-21(13-10-19)14-11-20-17-22-15-16-23-20;2-1-3/h1-3,5-6,19-20H,4,7-17H2;1H,(H,2,3)
InChIKeyDWELYAKCSZRVSM-UHFFFAOYSA-N
XLogP3.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,4-dioxan-2-yl)ethyl]-4-(2-phenylethyl)piperazine
CID 138806270
2-(3-phenylpropyl)-1,4-dioxane
CID 100963956
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
CID 29026459
N-cyclopropyl-3-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]propanamide
CID 139599026
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
1-[2-(1,4-dioxan-2-yl)ethyl]-4-(2-methoxyphenyl)piperidine
CID 138807451
1,4-bis(2-phenylethyl)piperidine
CID 86059939
1-[2-(1,4-dioxan-2-yl)ethyl]-4-(2-fluorophenoxy)piperidine
CID 138808176
2-benzyl-1,4-dioxane
CID 12910406
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
4-[2-(1,4-dioxan-2-yl)ethyl]-1-phenylpiperazin-2-one
CID 138808202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid?
The IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid (CID 154919917) is 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid.
What is the SMILES notation for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid?
The canonical SMILES for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid is O=CO.c1ccc(CCCC2CCN(CCC3COCCO3)CC2)cc1.
What is the InChIKey of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid?
The InChIKey is DWELYAKCSZRVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2.CH2O2/c1-2-5-18(6-3-1)7-4-8-19-9-12-21(13-10-19)14-11-20-17-22-15-16-23-20;2-1-3/h1-3,5-6,19-20H,4,7-17H2;1H,(H,2,3).
What are the key properties of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid?
1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid has a molecular weight of 363.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-(3-phenylpropyl)piperidine;formic acid is sourced from PubChem (CID 154919917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).