(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one

C22H29N2O2+ — CID 9173154

IUPAC(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
SMILESCc1cc(C)cc(O[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O2/c1-17-13-18(2)15-21(14-17)26-19(3)22(25)24-11-9-23(10-12-24)16-20-7-5-4-6-8-20/h4-8,13-15,19H,9-12,16H2,1-3H3/p+1/t19-/m1/s1
InChIKeyUMTUSDUXBBOJON-LJQANCHMSA-O
MW353.49 g/mol
LogP2.00
Rot. Bonds5

About (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one

(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one (PubChem CID 9173154) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
PubChem CID9173154
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
SMILESCc1cc(C)cc(O[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O2/c1-17-13-18(2)15-21(14-17)26-19(3)22(25)24-11-9-23(10-12-24)16-20-7-5-4-6-8-20/h4-8,13-15,19H,9-12,16H2,1-3H3/p+1/t19-/m1/s1
InChIKeyUMTUSDUXBBOJON-LJQANCHMSA-O
XLogP2.00
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one (CID 9173154) is (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one is Cc1cc(C)cc(O[C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one?
The InChIKey is UMTUSDUXBBOJON-LJQANCHMSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-17-13-18(2)15-21(14-17)26-19(3)22(25)24-11-9-23(10-12-24)16-20-7-5-4-6-8-20/h4-8,13-15,19H,9-12,16H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one?
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one has a molecular weight of 353.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 9173154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).