2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one

C23H27NO2 — CID 21444469

IUPAC2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1cccc(C2(O)CCN(CC3CCc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C23H27NO2/c1-17-5-4-7-20(15-17)23(26)11-13-24(14-12-23)16-19-10-9-18-6-2-3-8-21(18)22(19)25/h2-8,15,19,26H,9-14,16H2,1H3
InChIKeyZJAMWHVMQIOJBE-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.72
Rot. Bonds3

About 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one

2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 21444469) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID21444469
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1cccc(C2(O)CCN(CC3CCc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C23H27NO2/c1-17-5-4-7-20(15-17)23(26)11-13-24(14-12-23)16-19-10-9-18-6-2-3-8-21(18)22(19)25/h2-8,15,19,26H,9-14,16H2,1H3
InChIKeyZJAMWHVMQIOJBE-UHFFFAOYSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 21444469) is 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one is Cc1cccc(C2(O)CCN(CC3CCc4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZJAMWHVMQIOJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-17-5-4-7-20(15-17)23(26)11-13-24(14-12-23)16-19-10-9-18-6-2-3-8-21(18)22(19)25/h2-8,15,19,26H,9-14,16H2,1H3.
What are the key properties of 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 349.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 21444469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).