1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione

C22H33N3O2 — CID 108964806

IUPAC1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCCN(C(=O)C(C)(C)C(=O)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O2/c1-18-8-7-11-25(16-18)21(27)22(2,3)20(26)24-14-12-23(13-15-24)17-19-9-5-4-6-10-19/h4-6,9-10,18H,7-8,11-17H2,1-3H3
InChIKeyUUWMNLLGNIJQDA-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.62
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione

1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione (PubChem CID 108964806) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
PubChem CID108964806
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCCN(C(=O)C(C)(C)C(=O)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O2/c1-18-8-7-11-25(16-18)21(27)22(2,3)20(26)24-14-12-23(13-15-24)17-19-9-5-4-6-10-19/h4-6,9-10,18H,7-8,11-17H2,1-3H3
InChIKeyUUWMNLLGNIJQDA-UHFFFAOYSA-N
XLogP2.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.62
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-(3-methylpiperidin-1-yl)ethanone
CID 109002007
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxo-N-(3-phenylpropyl)propanamide
CID 108965805
1-benzyl-3-methylpiperidine
CID 2794856
1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10568410
1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82812943
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109215155
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione (CID 108964806) is 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione is CC1CCCN(C(=O)C(C)(C)C(=O)N2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is UUWMNLLGNIJQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-18-8-7-11-25(16-18)21(27)22(2,3)20(26)24-14-12-23(13-15-24)17-19-9-5-4-6-10-19/h4-6,9-10,18H,7-8,11-17H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
1-(4-benzylpiperazin-1-yl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 371.53 g/mol, XLogP of 2.62, 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)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108964806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).