1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione

C13H18N2O3 — CID 54876665

IUPAC1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C13H18N2O3/c1-11(16)9-13(17)15-6-4-14(5-7-15)10-12-3-2-8-18-12/h2-3,8H,4-7,9-10H2,1H3
InChIKeyYPIFCYSOPHNIBC-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.90
Rot. Bonds4

About 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione

1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione (PubChem CID 54876665) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
PubChem CID54876665
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C13H18N2O3/c1-11(16)9-13(17)15-6-4-14(5-7-15)10-12-3-2-8-18-12/h2-3,8H,4-7,9-10H2,1H3
InChIKeyYPIFCYSOPHNIBC-UHFFFAOYSA-N
XLogP0.90
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(furan-2-ylmethyl)piperazin-1-yl]nonane-1,8-dione
CID 75394752
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
2-amino-N-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 60939107
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
2-(2-bromophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073906
N-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 46538728
2-amino-2-ethyl-1-[4-(furan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 79810335
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 84585261
N-(2,3-dimethylphenyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106397
2-(4-ethoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 17249513
(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54874934
2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19572432

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione (CID 54876665) is 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione?
The InChIKey is YPIFCYSOPHNIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-11(16)9-13(17)15-6-4-14(5-7-15)10-12-3-2-8-18-12/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione?
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione has a molecular weight of 250.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 54876665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).