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

C20H29N3O2 — CID 108942723

IUPAC1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCN(C(=O)CC(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O2/c1-17-7-9-22(10-8-17)19(24)15-20(25)23-13-11-21(12-14-23)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
InChIKeyLRNJZPQCGMOIPQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.98
Rot. Bonds4

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

1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione (PubChem CID 108942723) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
PubChem CID108942723
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCN(C(=O)CC(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H29N3O2/c1-17-7-9-22(10-8-17)19(24)15-20(25)23-13-11-21(12-14-23)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
InChIKeyLRNJZPQCGMOIPQ-UHFFFAOYSA-N
XLogP1.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
1-(4-benzylpiperazin-1-yl)-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119826750
1-(4-ethylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942692
(4-methylpiperidin-1-yl)-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methanone
CID 1137062

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione (CID 108942723) is 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione is CC1CCN(C(=O)CC(=O)N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is LRNJZPQCGMOIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-17-7-9-22(10-8-17)19(24)15-20(25)23-13-11-21(12-14-23)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 343.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108942723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).