2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride

C20H26Cl2N2O3 — CID 139735158

IUPAC2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
SMILESCOc1ccc(N2CCN(Cc3ccc(CC(=O)O)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C20H24N2O3.2ClH/c1-25-19-8-6-18(7-9-19)22-12-10-21(11-13-22)15-17-4-2-16(3-5-17)14-20(23)24;;/h2-9H,10-15H2,1H3,(H,23,24);2*1H
InChIKeyCMCNYPSODRSTGS-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.49
Rot. Bonds6

About 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride

2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride (PubChem CID 139735158) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
PubChem CID139735158
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC Name2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
SMILESCOc1ccc(N2CCN(Cc3ccc(CC(=O)O)cc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C20H24N2O3.2ClH/c1-25-19-8-6-18(7-9-19)22-12-10-21(11-13-22)15-17-4-2-16(3-5-17)14-20(23)24;;/h2-9H,10-15H2,1H3,(H,23,24);2*1H
InChIKeyCMCNYPSODRSTGS-UHFFFAOYSA-N
XLogP3.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate
CID 135126765
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42858719
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43922370
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride (CID 139735158) is 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride is COc1ccc(N2CCN(Cc3ccc(CC(=O)O)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride?
The InChIKey is CMCNYPSODRSTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.2ClH/c1-25-19-8-6-18(7-9-19)22-12-10-21(11-13-22)15-17-4-2-16(3-5-17)14-20(23)24;;/h2-9H,10-15H2,1H3,(H,23,24);2*1H.
What are the key properties of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride?
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride is sourced from PubChem (CID 139735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).