6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one

C25H31N3O2 — CID 91224323

IUPAC6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one
SMILESCN1CCN(c2ccccc2CC2CCCN(c3ccc4c(c3)C(=O)OC4)C2)CC1
InChIInChI=1S/C25H31N3O2/c1-26-11-13-27(14-12-26)24-7-3-2-6-20(24)15-19-5-4-10-28(17-19)22-9-8-21-18-30-25(29)23(21)16-22/h2-3,6-9,16,19H,4-5,10-15,17-18H2,1H3
InChIKeyINHLZBWVCIQFMI-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.57
Rot. Bonds4

About 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one

6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one (PubChem CID 91224323) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one
PubChem CID91224323
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one
SMILESCN1CCN(c2ccccc2CC2CCCN(c3ccc4c(c3)C(=O)OC4)C2)CC1
InChIInChI=1S/C25H31N3O2/c1-26-11-13-27(14-12-26)24-7-3-2-6-20(24)15-19-5-4-10-28(17-19)22-9-8-21-18-30-25(29)23(21)16-22/h2-3,6-9,16,19H,4-5,10-15,17-18H2,1H3
InChIKeyINHLZBWVCIQFMI-UHFFFAOYSA-N
XLogP3.57
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

1-methyl-4-[2-(piperidin-4-ylmethyl)phenyl]piperazine
CID 117436744
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 22343561
2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 21129747
(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 15984336
(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium
CID 59782591
1-methyl-4-(2-propylphenyl)piperazine
CID 21034052
(1S,9S,13R)-10-(cyclopropylmethyl)-1,12,13-trimethyl-4-(4-methylpiperazin-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 126498847
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 56517039
6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one
CID 141386094
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 56517535
(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
CID 130400440

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one (CID 91224323) is 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one is CN1CCN(c2ccccc2CC2CCCN(c3ccc4c(c3)C(=O)OC4)C2)CC1.
What is the InChIKey of 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is INHLZBWVCIQFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-26-11-13-27(14-12-26)24-7-3-2-6-20(24)15-19-5-4-10-28(17-19)22-9-8-21-18-30-25(29)23(21)16-22/h2-3,6-9,16,19H,4-5,10-15,17-18H2,1H3.
What are the key properties of 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one?
6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 405.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 91224323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).