(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid

C22H28N2O3 — CID 97272990

IUPAC(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCOCc1cccc([C@H](C(=O)O)N2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C22H28N2O3/c1-17-6-3-4-8-20(17)15-23-10-12-24(13-11-23)21(22(25)26)19-9-5-7-18(14-19)16-27-2/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyXCUWXLKDRVYUOM-OAQYLSRUSA-N
MW368.48 g/mol
LogP3.08
Rot. Bonds7

About (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid

(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 97272990) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID97272990
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCOCc1cccc([C@H](C(=O)O)N2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C22H28N2O3/c1-17-6-3-4-8-20(17)15-23-10-12-24(13-11-23)21(22(25)26)19-9-5-7-18(14-19)16-27-2/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyXCUWXLKDRVYUOM-OAQYLSRUSA-N
XLogP3.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
CID 72864642
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72919090
(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
CID 97209526
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
CID 97207481
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
(2R)-2-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 95785630
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid (CID 97272990) is (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid is COCc1cccc([C@H](C(=O)O)N2CCN(Cc3ccccc3C)CC2)c1.
What is the InChIKey of (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is XCUWXLKDRVYUOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-6-3-4-8-20(17)15-23-10-12-24(13-11-23)21(22(25)26)19-9-5-7-18(14-19)16-27-2/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid?
(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 368.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 97272990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).