1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione

C25H32N4O2 — CID 13023421

IUPAC1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c30-24(28-15-11-26(12-16-28)20-22-7-3-1-4-8-22)19-25(31)29-17-13-27(14-18-29)21-23-9-5-2-6-10-23/h1-10H,11-21H2
InChIKeyKBMHLFZGPLQEAX-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.07
Rot. Bonds6

About 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione

1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione (PubChem CID 13023421) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
PubChem CID13023421
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c30-24(28-15-11-26(12-16-28)20-22-7-3-1-4-8-22)19-25(31)29-17-13-27(14-18-29)21-23-9-5-2-6-10-23/h1-10H,11-21H2
InChIKeyKBMHLFZGPLQEAX-UHFFFAOYSA-N
XLogP2.07
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide
CID 108949335
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione (CID 13023421) is 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione is O=C(CC(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is KBMHLFZGPLQEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c30-24(28-15-11-26(12-16-28)20-22-7-3-1-4-8-22)19-25(31)29-17-13-27(14-18-29)21-23-9-5-2-6-10-23/h1-10H,11-21H2.
What are the key properties of 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione?
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 420.56 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 13023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).