azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)

C17H28N3OY — CID 21043705

IUPACazanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
SMILES[CH2-]CC(=O)N1CC(C)N(Cc2ccccc2)CC1C.[CH3-].[NH2-].[Y+3]
InChIInChI=1S/C16H23N2O.CH3.H2N.Y/c1-4-16(19)18-11-13(2)17(10-14(18)3)12-15-8-6-5-7-9-15;;;/h5-9,13-14H,1,4,10-12H2,2-3H3;1H3;1H2;/q3*-1;+3
InChIKeyPSQMAHRRCRMLEC-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.50
Rot. Bonds3

About azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)

azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+) (PubChem CID 21043705) has the molecular formula C17H28N3OY and a molecular weight of 379.34 g/mol. Its IUPAC name is azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+).

Molecular Properties

Compound Nameazanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
PubChem CID21043705
Molecular FormulaC17H28N3OY
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Nameazanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
SMILES[CH2-]CC(=O)N1CC(C)N(Cc2ccccc2)CC1C.[CH3-].[NH2-].[Y+3]
InChIInChI=1S/C16H23N2O.CH3.H2N.Y/c1-4-16(19)18-11-13(2)17(10-14(18)3)12-15-8-6-5-7-9-15;;;/h5-9,13-14H,1,4,10-12H2,2-3H3;1H3;1H2;/q3*-1;+3
InChIKeyPSQMAHRRCRMLEC-UHFFFAOYSA-N
XLogP3.50
TPSA57.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
1-benzyl-2,4,5-trimethylpiperazine
CID 72621990
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
CID 68690521
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-sulfanylphenoxy)ethanone
CID 69298429
1-[2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-3-phenylpropan-1-one
CID 54267041
2-(4-anilinophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299224
(2S,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 101162371

Frequently Asked Questions

What is the IUPAC name of azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)?
The IUPAC name of azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+) (CID 21043705) is azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+).
What is the SMILES notation for azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)?
The canonical SMILES for azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+) is [CH2-]CC(=O)N1CC(C)N(Cc2ccccc2)CC1C.[CH3-].[NH2-].[Y+3].
What is the InChIKey of azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)?
The InChIKey is PSQMAHRRCRMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O.CH3.H2N.Y/c1-4-16(19)18-11-13(2)17(10-14(18)3)12-15-8-6-5-7-9-15;;;/h5-9,13-14H,1,4,10-12H2,2-3H3;1H3;1H2;/q3*-1;+3.
What are the key properties of azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)?
azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+) has a molecular weight of 379.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+) is sourced from PubChem (CID 21043705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).