2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol

C19H25FN2O2+2 — CID 4742427

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H23FN2O2/c1-24-18-6-7-19(23)16(12-18)14-22-10-8-21(9-11-22)13-15-2-4-17(20)5-3-15/h2-7,12,23H,8-11,13-14H2,1H3/p+2
InChIKeySMMUOYGOTGJEFA-UHFFFAOYSA-P
MW332.42 g/mol
LogP0.02
Rot. Bonds5

About 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol

2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol (PubChem CID 4742427) has the molecular formula C19H25FN2O2+2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol
PubChem CID4742427
Molecular FormulaC19H25FN2O2+2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H23FN2O2/c1-24-18-6-7-19(23)16(12-18)14-22-10-8-21(9-11-22)13-15-2-4-17(20)5-3-15/h2-7,12,23H,8-11,13-14H2,1H3/p+2
InChIKeySMMUOYGOTGJEFA-UHFFFAOYSA-P
XLogP0.02
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.02
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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Related Compounds

CP-122721
CID 9821217
25I-NBOMe
CID 10251906
2-(((2-(4-Iodo-2,5-dimethoxyphenyl)ethyl)amino)methyl)phenol
CID 10001761
4-(2-(((2-Hydroxyphenyl)methyl)amino)ethyl)-2,5-dimethoxybenzonitrile
CID 90489020
25D-Nbome
CID 118536027
1-(2-(2-Methoxyphenyl)-1-phenylethyl)piperazine
CID 44414722
1-(2-(2-(Difluoromethoxy)phenyl)-1-phenylethyl)piperazine (enantiomeric mix)
CID 46890395
1-(1-(2-Fluorophenyl)-2-(2-(trifluoromethoxy)phenyl)ethyl)piperazine (enantiomeric mix)
CID 46890492
1-(1-(4-Fluorophenyl)-2-(2-(trifluoromethoxy)phenyl)ethyl)piperazine (enantiomeric mix)
CID 46890532
(2,5-Dimethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 9967131
(2-Ethoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10111225
(2-Isopropoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10272852

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol (CID 4742427) is 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol is COc1ccc(O)c(C[NH+]2CC[NH+](Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol?
The InChIKey is SMMUOYGOTGJEFA-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23FN2O2/c1-24-18-6-7-19(23)16(12-18)14-22-10-8-21(9-11-22)13-15-2-4-17(20)5-3-15/h2-7,12,23H,8-11,13-14H2,1H3/p+2.
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol?
2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol has a molecular weight of 332.42 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenol is sourced from PubChem (CID 4742427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).