2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride

C19H23BrCl2N2O2 — CID 68930763

IUPAC2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCN([C@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H/t19-;;/m1../s1
InChIKeyLYDIGTFZGYGRRI-JQDLGSOUSA-N
MW462.22 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride

2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride (PubChem CID 68930763) has the molecular formula C19H23BrCl2N2O2 and a molecular weight of 462.22 g/mol. Its IUPAC name is 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
PubChem CID68930763
Molecular FormulaC19H23BrCl2N2O2
Molecular Weight462.22 g/mol
Exact Mass460.03
IUPAC Name2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCN([C@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H/t19-;;/m1../s1
InChIKeyLYDIGTFZGYGRRI-JQDLGSOUSA-N
XLogP4.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-[(4-bromophenyl)-phenylmethyl]pyrrolidine
CID 53217465
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
2-(4-benzhydrylpiperazin-1-yl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 4235260
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107
(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7689327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride (CID 68930763) is 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)CN1CCN([C@H](c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
The InChIKey is LYDIGTFZGYGRRI-JQDLGSOUSA-N. The full InChI is InChI=1S/C19H21BrN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H/t19-;;/m1../s1.
What are the key properties of 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride?
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride has a molecular weight of 462.22 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 68930763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).