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

C26H33NO — CID 10045023

IUPAC2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)c1ccc(CN2CCC(C3CCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C26H33NO/c1-26(2,3)22-11-8-19(9-12-22)18-27-16-14-21(15-17-27)24-13-10-20-6-4-5-7-23(20)25(24)28/h4-9,11-12,21,24H,10,13-18H2,1-3H3
InChIKeyZEQHXVDOFWGIOA-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.64
Rot. Bonds3

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

2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10045023) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10045023
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C)c1ccc(CN2CCC(C3CCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C26H33NO/c1-26(2,3)22-11-8-19(9-12-22)18-27-16-14-21(15-17-27)24-13-10-20-6-4-5-7-23(20)25(24)28/h4-9,11-12,21,24H,10,13-18H2,1-3H3
InChIKeyZEQHXVDOFWGIOA-UHFFFAOYSA-N
XLogP5.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one (CID 10045023) is 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one is CC(C)(C)c1ccc(CN2CCC(C3CCc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZEQHXVDOFWGIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO/c1-26(2,3)22-11-8-19(9-12-22)18-27-16-14-21(15-17-27)24-13-10-20-6-4-5-7-23(20)25(24)28/h4-9,11-12,21,24H,10,13-18H2,1-3H3.
What are the key properties of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one?
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 375.56 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10045023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).