1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one

C21H34N2O3 — CID 69021166

IUPAC1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
SMILESNCCOCCCCN1C(=O)CCCC1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H34N2O3/c22-13-16-26-15-5-4-14-23-19(9-6-10-21(23)25)11-12-20(24)17-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-17,22H2
InChIKeyIYQHAXJKBZVACD-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.51
Rot. Bonds12

About 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one

1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one (PubChem CID 69021166) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one.

Molecular Properties

Compound Name1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
PubChem CID69021166
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
SMILESNCCOCCCCN1C(=O)CCCC1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H34N2O3/c22-13-16-26-15-5-4-14-23-19(9-6-10-21(23)25)11-12-20(24)17-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-17,22H2
InChIKeyIYQHAXJKBZVACD-UHFFFAOYSA-N
XLogP2.51
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.51
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

3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021316
2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
CID 58804773
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one?
The IUPAC name of 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one (CID 69021166) is 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one.
What is the SMILES notation for 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one?
The canonical SMILES for 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one is NCCOCCCCN1C(=O)CCCC1CCC(O)Cc1ccccc1.
What is the InChIKey of 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one?
The InChIKey is IYQHAXJKBZVACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c22-13-16-26-15-5-4-14-23-19(9-6-10-21(23)25)11-12-20(24)17-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-17,22H2.
What are the key properties of 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one?
1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one has a molecular weight of 362.51 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one is sourced from PubChem (CID 69021166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).