3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one

C21H24N2O2 — CID 11168272

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O2/c24-21-18(16-25-20-9-5-4-8-19(20)21)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeyCOMSERWZDSPXDS-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.70
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one

3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one (PubChem CID 11168272) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one
PubChem CID11168272
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O2/c24-21-18(16-25-20-9-5-4-8-19(20)21)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2
InChIKeyCOMSERWZDSPXDS-UHFFFAOYSA-N
XLogP2.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one (CID 11168272) is 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one is O=C1c2ccccc2OCC1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is COMSERWZDSPXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21-18(16-25-20-9-5-4-8-19(20)21)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one?
3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 336.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 11168272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).