[(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol

C16H26N2O3 — CID 44582608

IUPAC[(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol
SMILESCOC(CN1CCN(Cc2ccccc2)[C@@H](CO)C1)OC
InChIInChI=1S/C16H26N2O3/c1-20-16(21-2)12-17-8-9-18(15(11-17)13-19)10-14-6-4-3-5-7-14/h3-7,15-16,19H,8-13H2,1-2H3/t15-/m1/s1
InChIKeyQDWLCSVLVCKQMQ-OAHLLOKOSA-N
MW294.40 g/mol
LogP0.78
Rot. Bonds7

About [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol

[(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol (PubChem CID 44582608) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol
PubChem CID44582608
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name[(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol
SMILESCOC(CN1CCN(Cc2ccccc2)[C@@H](CO)C1)OC
InChIInChI=1S/C16H26N2O3/c1-20-16(21-2)12-17-8-9-18(15(11-17)13-19)10-14-6-4-3-5-7-14/h3-7,15-16,19H,8-13H2,1-2H3/t15-/m1/s1
InChIKeyQDWLCSVLVCKQMQ-OAHLLOKOSA-N
XLogP0.78
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol?
The IUPAC name of [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol (CID 44582608) is [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol?
The canonical SMILES for [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol is COC(CN1CCN(Cc2ccccc2)[C@@H](CO)C1)OC.
What is the InChIKey of [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol?
The InChIKey is QDWLCSVLVCKQMQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-20-16(21-2)12-17-8-9-18(15(11-17)13-19)10-14-6-4-3-5-7-14/h3-7,15-16,19H,8-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol?
[(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol has a molecular weight of 294.40 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-benzyl-4-(2,2-dimethoxyethyl)piperazin-2-yl]methanol is sourced from PubChem (CID 44582608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).