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

C22H26N2O — CID 11407133

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O/c25-22-20(11-10-19-8-4-5-9-21(19)22)17-24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,20H,10-17H2
InChIKeyXBLBQWNQIGPMRE-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.25
Rot. Bonds4

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

2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 11407133) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID11407133
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O/c25-22-20(11-10-19-8-4-5-9-21(19)22)17-24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,20H,10-17H2
InChIKeyXBLBQWNQIGPMRE-UHFFFAOYSA-N
XLogP3.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 593461
CID 593461
CID 3797
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CID 176406
CID 176406
CID 14553361
CID 14553361
CID 14553615
CID 14553615
CID 229390
CID 229390
CID 2741902
CID 2741902
CID 9886130
CID 9886130
CID 97802
CID 97802
CID 89341
CID 89341
CID 11407131
CID 11407131
CID 45261757
CID 45261757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 11407133) is 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CCC1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XBLBQWNQIGPMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c25-22-20(11-10-19-8-4-5-9-21(19)22)17-24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,20H,10-17H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 11407133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).