ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride

C21H28Cl2N2O2 — CID 178079830

IUPACethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
SMILESCCOC(=O)C[C@@H]1CNCCN1C(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-2-25-20(24)15-19-16-22-13-14-23(19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;;/h3-12,19,21-22H,2,13-16H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyZRVKOZKJCISOAJ-JQDLGSOUSA-N
MW411.37 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride

ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride (PubChem CID 178079830) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
PubChem CID178079830
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Nameethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
SMILESCCOC(=O)C[C@@H]1CNCCN1C(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-2-25-20(24)15-19-16-22-13-14-23(19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;;/h3-12,19,21-22H,2,13-16H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyZRVKOZKJCISOAJ-JQDLGSOUSA-N
XLogP3.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
CID 54180218
ethyl 2-[(2R)-1-benzhydryl-4-(isoquinoline-4-carbonyl)piperazin-2-yl]acetate
CID 178079658
ethyl 2-[1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 134465394
5-O-[2-(1-benzhydrylpiperazin-2-yl)ethyl] 3-O-ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523533
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
ethyl 2-[(2S)-1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetate
CID 7172640
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11832258
ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11076293
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
(2S)-1-benzhydrylpiperazine-2-carbonitrile;dihydrochloride
CID 178079938
2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate
CID 70522769
3-[[(2S)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 171797520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride (CID 178079830) is ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride is CCOC(=O)C[C@@H]1CNCCN1C(c1ccccc1)c1ccccc1.Cl.Cl.
What is the InChIKey of ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride?
The InChIKey is ZRVKOZKJCISOAJ-JQDLGSOUSA-N. The full InChI is InChI=1S/C21H26N2O2.2ClH/c1-2-25-20(24)15-19-16-22-13-14-23(19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;;/h3-12,19,21-22H,2,13-16H2,1H3;2*1H/t19-;;/m1../s1.
What are the key properties of ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride?
ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride is sourced from PubChem (CID 178079830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).