1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride

C34H48Cl3N5O4 — CID 159209480

IUPAC1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride
SMILESCOc1ccccc1N1CCN(Cc2cncc(-c3ccccc3)c2)CC1.COc1ccccc1N1CCNCC1.Cl.Cl.Cl.O.O
InChIInChI=1S/C23H25N3O.C11H16N2O.3ClH.2H2O/c1-27-23-10-6-5-9-22(23)26-13-11-25(12-14-26)18-19-15-21(17-24-16-19)20-7-3-2-4-8-20;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;;;;;/h2-10,15-17H,11-14,18H2,1H3;2-5,12H,6-9H2,1H3;3*1H;2*1H2
InChIKeyLWFHDJKLSVZQAV-UHFFFAOYSA-N
MW697.15 g/mol
LogP4.80
Rot. Bonds7

About 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride

1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride (PubChem CID 159209480) has the molecular formula C34H48Cl3N5O4 and a molecular weight of 697.15 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride
PubChem CID159209480
Molecular FormulaC34H48Cl3N5O4
Molecular Weight697.15 g/mol
Exact Mass695.28
IUPAC Name1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride
SMILESCOc1ccccc1N1CCN(Cc2cncc(-c3ccccc3)c2)CC1.COc1ccccc1N1CCNCC1.Cl.Cl.Cl.O.O
InChIInChI=1S/C23H25N3O.C11H16N2O.3ClH.2H2O/c1-27-23-10-6-5-9-22(23)26-13-11-25(12-14-26)18-19-15-21(17-24-16-19)20-7-3-2-4-8-20;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;;;;;/h2-10,15-17H,11-14,18H2,1H3;2-5,12H,6-9H2,1H3;3*1H;2*1H2
InChIKeyLWFHDJKLSVZQAV-UHFFFAOYSA-N
XLogP4.80
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.15
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-phenyl-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine;1-pyridin-2-ylpiperazine
CID 159041794
1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenylpiperazine
CID 21186124
1-(2-methoxyphenyl)-4-[(5-phenyl-1H-pyrrol-2-yl)methyl]piperazine
CID 14198545
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-indazole
CID 166277175
1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
CID 162329357
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533
acetaldehyde;1-(2-methoxyphenyl)piperazine
CID 157082158
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
1-benzyl-4-[2-(methoxymethyl)phenyl]piperazine;1-[2-(methoxymethyl)phenyl]piperazine
CID 159879194
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride?
The IUPAC name of 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride (CID 159209480) is 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride is COc1ccccc1N1CCN(Cc2cncc(-c3ccccc3)c2)CC1.COc1ccccc1N1CCNCC1.Cl.Cl.Cl.O.O.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride?
The InChIKey is LWFHDJKLSVZQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.C11H16N2O.3ClH.2H2O/c1-27-23-10-6-5-9-22(23)26-13-11-25(12-14-26)18-19-15-21(17-24-16-19)20-7-3-2-4-8-20;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;;;;;/h2-10,15-17H,11-14,18H2,1H3;2-5,12H,6-9H2,1H3;3*1H;2*1H2.
What are the key properties of 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride?
1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride has a molecular weight of 697.15 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride is sourced from PubChem (CID 159209480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).