6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one

C25H31NO3 — CID 54169457

IUPAC6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccc(CC(O)O)cc2CCC1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H31NO3/c27-24(28)17-18-6-9-23-22(16-18)8-7-21(25(23)29)12-15-26-13-10-20(11-14-26)19-4-2-1-3-5-19/h1-6,9,16,20-21,24,27-28H,7-8,10-15,17H2
InChIKeyOTZCTMASXQHVFA-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.55
Rot. Bonds6

About 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one

6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 54169457) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID54169457
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccc(CC(O)O)cc2CCC1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H31NO3/c27-24(28)17-18-6-9-23-22(16-18)8-7-21(25(23)29)12-15-26-13-10-20(11-14-26)19-4-2-1-3-5-19/h1-6,9,16,20-21,24,27-28H,7-8,10-15,17H2
InChIKeyOTZCTMASXQHVFA-UHFFFAOYSA-N
XLogP3.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-2,3-diphenylpropyl)-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794697
6-[(3-phenylphenyl)methoxy]-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18794698
5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-N-(2-phenylpropyl)-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794615
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794704
N-[2-(3-fluorophenyl)ethyl]-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 18794666
6-ethoxy-2-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 18794617
6-(2-methylpropoxy)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18794508
N-(2,5-dimethoxyphenyl)-5-oxo-6-[2-(4-phenylpiperidin-1-yl)ethyl]-7,8-dihydro-6H-naphthalene-1-carboxamide
CID 18794550
6-hydroxy-2-[(4-phenylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11427427
6-hydroxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11623142
N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide
CID 54235925
5-methoxy-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydroinden-1-one
CID 22273782

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one (CID 54169457) is 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccc(CC(O)O)cc2CCC1CCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is OTZCTMASXQHVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c27-24(28)17-18-6-9-23-22(16-18)8-7-21(25(23)29)12-15-26-13-10-20(11-14-26)19-4-2-1-3-5-19/h1-6,9,16,20-21,24,27-28H,7-8,10-15,17H2.
What are the key properties of 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one?
6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 393.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dihydroxyethyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 54169457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).