(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid

C22H28N2O3 — CID 97209526

IUPAC(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1ccccc1CN1CCN([C@H](C(=O)O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C22H28N2O3/c1-16-8-9-19(17(2)14-16)21(22(25)26)24-12-10-23(11-13-24)15-18-6-4-5-7-20(18)27-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyACZZFIVTGKVCNX-NRFANRHFSA-N
MW368.48 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid

(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 97209526) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID97209526
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1ccccc1CN1CCN([C@H](C(=O)O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C22H28N2O3/c1-16-8-9-19(17(2)14-16)21(22(25)26)24-12-10-23(11-13-24)15-18-6-4-5-7-20(18)27-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyACZZFIVTGKVCNX-NRFANRHFSA-N
XLogP3.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72919090
(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
CID 97192195
(2S)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8997506
2-(4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 43041193
(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97193696
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-N-(4-methylphenyl)benzamide
CID 46048230
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
(2S)-N-ethyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997732
2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
CID 72864642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid (CID 97209526) is (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid is COc1ccccc1CN1CCN([C@H](C(=O)O)c2ccc(C)cc2C)CC1.
What is the InChIKey of (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is ACZZFIVTGKVCNX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16-8-9-19(17(2)14-16)21(22(25)26)24-12-10-23(11-13-24)15-18-6-4-5-7-20(18)27-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid?
(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 368.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 97209526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).