[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone

C17H25N2O2+ — CID 6977914

IUPAC[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C17H24N2O2/c1-14-4-6-15(7-5-14)13-18-8-10-19(11-9-18)17(20)16-3-2-12-21-16/h4-7,16H,2-3,8-13H2,1H3/p+1/t16-/m0/s1
InChIKeyFDKTWPDSEGJALZ-INIZCTEOSA-O
MW289.40 g/mol
LogP0.40
Rot. Bonds3

About [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 6977914) has the molecular formula C17H25N2O2+ and a molecular weight of 289.40 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID6977914
Molecular FormulaC17H25N2O2+
Molecular Weight289.40 g/mol
Exact Mass289.19
IUPAC Name[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C17H24N2O2/c1-14-4-6-15(7-5-14)13-18-8-10-19(11-9-18)17(20)16-3-2-12-21-16/h4-7,16H,2-3,8-13H2,1H3/p+1/t16-/m0/s1
InChIKeyFDKTWPDSEGJALZ-INIZCTEOSA-O
XLogP0.40
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
[(2S)-2-(4-methylphenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone
CID 146504722
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006
2-(4-methylphenyl)-1-(oxolan-2-yl)ethanone
CID 61080286
[4-[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55666666
4-methyl-N-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 94091179
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 51304858
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 55330043

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 6977914) is [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone is Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is FDKTWPDSEGJALZ-INIZCTEOSA-O. The full InChI is InChI=1S/C17H24N2O2/c1-14-4-6-15(7-5-14)13-18-8-10-19(11-9-18)17(20)16-3-2-12-21-16/h4-7,16H,2-3,8-13H2,1H3/p+1/t16-/m0/s1.
What are the key properties of [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 289.40 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 6977914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).