1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol

C23H27FN2O2+2 — CID 9330494

IUPAC1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C23H25FN2O2/c1-28-23-9-7-19(24)14-18(23)15-25-10-12-26(13-11-25)16-21-20-5-3-2-4-17(20)6-8-22(21)27/h2-9,14,27H,10-13,15-16H2,1H3/p+2
InChIKeyMZGMHGNXUIQCJJ-UHFFFAOYSA-P
MW382.48 g/mol
LogP1.18
Rot. Bonds5

About 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol (PubChem CID 9330494) has the molecular formula C23H27FN2O2+2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
PubChem CID9330494
Molecular FormulaC23H27FN2O2+2
Molecular Weight382.48 g/mol
Exact Mass382.20
IUPAC Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C23H25FN2O2/c1-28-23-9-7-19(24)14-18(23)15-25-10-12-26(13-11-25)16-21-20-5-3-2-4-17(20)6-8-22(21)27/h2-9,14,27H,10-13,15-16H2,1H3/p+2
InChIKeyMZGMHGNXUIQCJJ-UHFFFAOYSA-P
XLogP1.18
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol (CID 9330494) is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol is COc1ccc(F)cc1C[NH+]1CC[NH+](Cc2c(O)ccc3ccccc23)CC1.
What is the InChIKey of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
The InChIKey is MZGMHGNXUIQCJJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H25FN2O2/c1-28-23-9-7-19(24)14-18(23)15-25-10-12-26(13-11-25)16-21-20-5-3-2-4-17(20)6-8-22(21)27/h2-9,14,27H,10-13,15-16H2,1H3/p+2.
What are the key properties of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol?
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol has a molecular weight of 382.48 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 9330494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).