1-(3-benzylpiperazin-1-yl)butane-1,3-dione

C15H20N2O2 — CID 110477448

IUPAC1-(3-benzylpiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C15H20N2O2/c1-12(18)9-15(19)17-8-7-16-14(11-17)10-13-5-3-2-4-6-13/h2-6,14,16H,7-11H2,1H3
InChIKeyMBWMPFXUYHLTPW-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.01
Rot. Bonds4

About 1-(3-benzylpiperazin-1-yl)butane-1,3-dione

1-(3-benzylpiperazin-1-yl)butane-1,3-dione (PubChem CID 110477448) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3-benzylpiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-benzylpiperazin-1-yl)butane-1,3-dione
PubChem CID110477448
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(3-benzylpiperazin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C15H20N2O2/c1-12(18)9-15(19)17-8-7-16-14(11-17)10-13-5-3-2-4-6-13/h2-6,14,16H,7-11H2,1H3
InChIKeyMBWMPFXUYHLTPW-UHFFFAOYSA-N
XLogP1.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-benzylpiperazin-1-yl]ethanone
CID 94985339
1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 75366058
1-(3-benzylpiperazin-1-yl)butan-1-one
CID 82244330
1-(3-benzylpiperazin-1-yl)-2-(dimethylamino)ethanone
CID 82246230
2-amino-1-(3-benzylpiperazin-1-yl)propan-1-one
CID 110478917
2-methylpropyl 3-benzylpiperazine-1-carboxylate
CID 82248433
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
CID 45072871
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
(3-benzylpiperazin-1-yl)-(1H-imidazo[4,5-b]pyridin-7-yl)methanone
CID 167894941
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(3-benzylpiperazin-1-yl)butane-1,3-dione (CID 110477448) is 1-(3-benzylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3-benzylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(3-benzylpiperazin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCNC(Cc2ccccc2)C1.
What is the InChIKey of 1-(3-benzylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is MBWMPFXUYHLTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(18)9-15(19)17-8-7-16-14(11-17)10-13-5-3-2-4-6-13/h2-6,14,16H,7-11H2,1H3.
What are the key properties of 1-(3-benzylpiperazin-1-yl)butane-1,3-dione?
1-(3-benzylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 260.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 110477448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).