3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one

C22H24N2O2 — CID 783101

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIInChI=1S/C22H24N2O2/c1-17-7-8-21-20(13-17)22(25)19(16-26-21)15-24-11-9-23(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyCYVDIPIBMANUKY-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.42
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one

3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one (PubChem CID 783101) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one
PubChem CID783101
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIInChI=1S/C22H24N2O2/c1-17-7-8-21-20(13-17)22(25)19(16-26-21)15-24-11-9-23(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14-15H2,1H3
InChIKeyCYVDIPIBMANUKY-UHFFFAOYSA-N
XLogP3.42
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Mepixanox
CID 65687
Flavamine
CID 27443
2-{[3-(Piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218485
2-{2-[3-(Piperazin-1-ylcarbonyl)phenyl]ethoxy}benzamide
CID 25218489
1'-Benzylspiro[chroman-2,4'-piperidin]-4-one
CID 2427316
2-(1-Benzylpiperidin-4-yl)-2,3-dihydrochromen-4-one
CID 23465639
[4-(2-Methoxyphenyl)piperidin-1-yl]-phenylmethanone
CID 2802386
1-(2-Hydroxyphenyl)-3-[4-methoxy-3-(4-morpholinylmethyl)phenyl]-2-propen-1-one
CID 6032438
3-(4-Benzyl-piperidin-1-ylmethyl)-chromen-4-one
CID 2838196
2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]phenyl}methoxy)benzamide
CID 11553859
3-(4-Benzyl-piperidin-1-ylmethyl)-chroman-4-one
CID 11773145
2-{4-[(4-Methylpiperazin-1-Yl)carbonyl]phenyl}-4h-Chromen-4-One
CID 46742375

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one (CID 783101) is 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one is Cc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one?
The InChIKey is CYVDIPIBMANUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-17-7-8-21-20(13-17)22(25)19(16-26-21)15-24-11-9-23(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14-15H2,1H3.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one?
3-[(4-benzylpiperazin-1-yl)methyl]-6-methylchromen-4-one has a molecular weight of 348.45 g/mol, XLogP of 3.42, 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]-6-methylchromen-4-one is sourced from PubChem (CID 783101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).