1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium

C26H32N2O+2 — CID 7344717

IUPAC1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
SMILESc1ccc(CCC[NH+]2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C26H30N2O/c1-3-9-23(10-4-1)12-8-16-27-17-19-28(20-18-27)22-24-11-7-15-26(21-24)29-25-13-5-2-6-14-25/h1-7,9-11,13-15,21H,8,12,16-20,22H2/p+2
InChIKeyCSDWAWHUPSSWKC-UHFFFAOYSA-P
MW388.56 g/mol
LogP2.40
Rot. Bonds8

About 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium

1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium (PubChem CID 7344717) has the molecular formula C26H32N2O+2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
PubChem CID7344717
Molecular FormulaC26H32N2O+2
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
SMILESc1ccc(CCC[NH+]2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C26H30N2O/c1-3-9-23(10-4-1)12-8-16-27-17-19-28(20-18-27)22-24-11-7-15-26(21-24)29-25-13-5-2-6-14-25/h1-7,9-11,13-15,21H,8,12,16-20,22H2/p+2
InChIKeyCSDWAWHUPSSWKC-UHFFFAOYSA-P
XLogP2.40
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988360
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-(4-cyclopropylbutyl)-3-phenoxybenzene
CID 150391471
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
1-(3-chloropropyl)-3-phenoxybenzene
CID 14030253
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
CID 25223171

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The IUPAC name of 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium (CID 7344717) is 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium is c1ccc(CCC[NH+]2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)cc1.
What is the InChIKey of 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
The InChIKey is CSDWAWHUPSSWKC-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H30N2O/c1-3-9-23(10-4-1)12-8-16-27-17-19-28(20-18-27)22-24-11-7-15-26(21-24)29-25-13-5-2-6-14-25/h1-7,9-11,13-15,21H,8,12,16-20,22H2/p+2.
What are the key properties of 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium?
1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium has a molecular weight of 388.56 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium is sourced from PubChem (CID 7344717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).