2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid

C21H25ClN2O3 — CID 76968869

IUPAC2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O3/c22-19-8-4-7-18(15-19)21(17-5-2-1-3-6-17)24-11-9-23(10-12-24)13-14-27-16-20(25)26/h1-8,15,21H,9-14,16H2,(H,25,26)/t21-/m1/s1
InChIKeyKIDBOSZFDKRHNX-OAQYLSRUSA-N
MW388.90 g/mol
LogP3.15
Rot. Bonds8

About 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid

2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid (PubChem CID 76968869) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
PubChem CID76968869
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCN1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O3/c22-19-8-4-7-18(15-19)21(17-5-2-1-3-6-17)24-11-9-23(10-12-24)13-14-27-16-20(25)26/h1-8,15,21H,9-14,16H2,(H,25,26)/t21-/m1/s1
InChIKeyKIDBOSZFDKRHNX-OAQYLSRUSA-N
XLogP3.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride
CID 171394513
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 67989743
2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 91435889

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid (CID 76968869) is 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid is O=C(O)COCCN1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
The InChIKey is KIDBOSZFDKRHNX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c22-19-8-4-7-18(15-19)21(17-5-2-1-3-6-17)24-11-9-23(10-12-24)13-14-27-16-20(25)26/h1-8,15,21H,9-14,16H2,(H,25,26)/t21-/m1/s1.
What are the key properties of 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid?
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid has a molecular weight of 388.90 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 76968869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).