2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride

C26H30Cl2N2O2 — CID 68937255

IUPAC2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride
SMILESC[C@@H]1CN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CCN1CC(=O)O.Cl.Cl
InChIInChI=1S/C26H28N2O2.2ClH/c1-20-18-28(16-15-27(20)19-25(29)30)26(22-11-6-3-7-12-22)24-14-8-13-23(17-24)21-9-4-2-5-10-21;;/h2-14,17,20,26H,15-16,18-19H2,1H3,(H,29,30);2*1H/t20-,26?;;/m1../s1
InChIKeyOAHHNCGYUPCUAY-XFZVNWDXSA-N
MW473.44 g/mol
LogP5.38
Rot. Bonds6

About 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride

2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride (PubChem CID 68937255) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride
PubChem CID68937255
Molecular FormulaC26H30Cl2N2O2
Molecular Weight473.44 g/mol
Exact Mass472.17
IUPAC Name2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride
SMILESC[C@@H]1CN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CCN1CC(=O)O.Cl.Cl
InChIInChI=1S/C26H28N2O2.2ClH/c1-20-18-28(16-15-27(20)19-25(29)30)26(22-11-6-3-7-12-22)24-14-8-13-23(17-24)21-9-4-2-5-10-21;;/h2-14,17,20,26H,15-16,18-19H2,1H3,(H,29,30);2*1H/t20-,26?;;/m1../s1
InChIKeyOAHHNCGYUPCUAY-XFZVNWDXSA-N
XLogP5.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;carbanide;ethane;rhodium
CID 161086526
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;2-[(2S)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;carbanide;ethane;methane;bis(rhodium)
CID 161273691
2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid
CID 68931684
2-[(2R)-4-[(2,4-difluorophenyl)-phenylmethyl]-2-methylpiperazin-1-yl]acetic acid
CID 68930449
butyl 2-[(2R)-2-methyl-4-[(S)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetate
CID 142781338
2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 118519522
2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
CID 98770791
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
2-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 19827122
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
2-[4-[(3-hydroxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]acetic acid
CID 18671811
1-[4-[[[3-amino-3-(3-phenylphenyl)propyl]amino]methyl]piperidin-1-yl]ethanone
CID 168964990

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride (CID 68937255) is 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride is C[C@@H]1CN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CCN1CC(=O)O.Cl.Cl.
What is the InChIKey of 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride?
The InChIKey is OAHHNCGYUPCUAY-XFZVNWDXSA-N. The full InChI is InChI=1S/C26H28N2O2.2ClH/c1-20-18-28(16-15-27(20)19-25(29)30)26(22-11-6-3-7-12-22)24-14-8-13-23(17-24)21-9-4-2-5-10-21;;/h2-14,17,20,26H,15-16,18-19H2,1H3,(H,29,30);2*1H/t20-,26?;;/m1../s1.
What are the key properties of 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride?
2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride has a molecular weight of 473.44 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-4-[phenyl-(3-phenylphenyl)methyl]piperazin-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 68937255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).