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

C16H22N2O — CID 18337122

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN1CCN(CC2CC(=O)c3ccccc3C2)CC1
InChIInChI=1S/C16H22N2O/c1-17-6-8-18(9-7-17)12-13-10-14-4-2-3-5-15(14)16(19)11-13/h2-5,13H,6-12H2,1H3
InChIKeyYRINKWWTUNPVMB-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.68
Rot. Bonds2

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

3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18337122) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18337122
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN1CCN(CC2CC(=O)c3ccccc3C2)CC1
InChIInChI=1S/C16H22N2O/c1-17-6-8-18(9-7-17)12-13-10-14-4-2-3-5-15(14)16(19)11-13/h2-5,13H,6-12H2,1H3
InChIKeyYRINKWWTUNPVMB-UHFFFAOYSA-N
XLogP1.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18337122) is 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one is CN1CCN(CC2CC(=O)c3ccccc3C2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is YRINKWWTUNPVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-17-6-8-18(9-7-17)12-13-10-14-4-2-3-5-15(14)16(19)11-13/h2-5,13H,6-12H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 258.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18337122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).