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

C33H39NO2 — CID 18794607

IUPAC2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)c1ccc(COc2ccc3c(c2)CCC(CCN2CCC(c4ccccc4)CC2)C3=O)cc1
InChIInChI=1S/C33H39NO2/c1-24(2)26-10-8-25(9-11-26)23-36-31-14-15-32-30(22-31)13-12-29(33(32)35)18-21-34-19-16-28(17-20-34)27-6-4-3-5-7-27/h3-11,14-15,22,24,28-29H,12-13,16-21,23H2,1-2H3
InChIKeyYJNRCNMZVQXDSW-UHFFFAOYSA-N
MW481.68 g/mol
LogP7.40
Rot. Bonds8

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

2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18794607) has the molecular formula C33H39NO2 and a molecular weight of 481.68 g/mol. Its IUPAC name is 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18794607
Molecular FormulaC33H39NO2
Molecular Weight481.68 g/mol
Exact Mass481.30
IUPAC Name2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)c1ccc(COc2ccc3c(c2)CCC(CCN2CCC(c4ccccc4)CC2)C3=O)cc1
InChIInChI=1S/C33H39NO2/c1-24(2)26-10-8-25(9-11-26)23-36-31-14-15-32-30(22-31)13-12-29(33(32)35)18-21-34-19-16-28(17-20-34)27-6-4-3-5-7-27/h3-11,14-15,22,24,28-29H,12-13,16-21,23H2,1-2H3
InChIKeyYJNRCNMZVQXDSW-UHFFFAOYSA-N
XLogP7.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 18794607) is 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is CC(C)c1ccc(COc2ccc3c(c2)CCC(CCN2CCC(c4ccccc4)CC2)C3=O)cc1.
What is the InChIKey of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is YJNRCNMZVQXDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO2/c1-24(2)26-10-8-25(9-11-26)23-36-31-14-15-32-30(22-31)13-12-29(33(32)35)18-21-34-19-16-28(17-20-34)27-6-4-3-5-7-27/h3-11,14-15,22,24,28-29H,12-13,16-21,23H2,1-2H3.
What are the key properties of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one?
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 481.68 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-[(4-propan-2-ylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18794607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).