1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium

C23H33N3O+2 — CID 7101671

IUPAC1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
SMILESCOc1ccccc1C[NH+]1CCC([NH+]2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H31N3O/c1-27-23-10-6-5-7-20(23)19-24-13-11-22(12-14-24)26-17-15-25(16-18-26)21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3/p+2
InChIKeyGZQINONVIBFLDJ-UHFFFAOYSA-P
MW367.54 g/mol
LogP0.65
Rot. Bonds5

About 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium

1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium (PubChem CID 7101671) has the molecular formula C23H33N3O+2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
PubChem CID7101671
Molecular FormulaC23H33N3O+2
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
SMILESCOc1ccccc1C[NH+]1CCC([NH+]2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H31N3O/c1-27-23-10-6-5-7-20(23)19-24-13-11-22(12-14-24)26-17-15-25(16-18-26)21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3/p+2
InChIKeyGZQINONVIBFLDJ-UHFFFAOYSA-P
XLogP0.65
TPSA21.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7325686
1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium
CID 7101668
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7325626
1-[(2-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 7321439
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6962721
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
CID 7329152
1-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7403675
1-[2-(2-methoxyphenoxy)ethyl]-4-phenylpiperazin-1-ium
CID 4541365
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
1-[1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 11877898
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 5175463

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium (CID 7101671) is 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium is COc1ccccc1C[NH+]1CCC([NH+]2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
The InChIKey is GZQINONVIBFLDJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N3O/c1-27-23-10-6-5-7-20(23)19-24-13-11-22(12-14-24)26-17-15-25(16-18-26)21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3/p+2.
What are the key properties of 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium?
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium has a molecular weight of 367.54 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7101671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).