(2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid

C22H26N2O4 — CID 97280913

IUPAC(2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESCCc1ccccc1[C@H](C(=O)O)N1CCN(Cc2ccc(OC)cc2)C(=O)C1
InChIInChI=1S/C22H26N2O4/c1-3-17-6-4-5-7-19(17)21(22(26)27)24-13-12-23(20(25)15-24)14-16-8-10-18(28-2)11-9-16/h4-11,21H,3,12-15H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeySOQCQCZVYVMKLJ-OAQYLSRUSA-N
MW382.46 g/mol
LogP2.73
Rot. Bonds7

About (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid

(2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid (PubChem CID 97280913) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
PubChem CID97280913
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESCCc1ccccc1[C@H](C(=O)O)N1CCN(Cc2ccc(OC)cc2)C(=O)C1
InChIInChI=1S/C22H26N2O4/c1-3-17-6-4-5-7-19(17)21(22(26)27)24-13-12-23(20(25)15-24)14-16-8-10-18(28-2)11-9-16/h4-11,21H,3,12-15H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeySOQCQCZVYVMKLJ-OAQYLSRUSA-N
XLogP2.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 72908462
(2R)-2-(2-methoxyphenyl)-2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 97191045
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
(2R)-2-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]butanoic acid
CID 129401535
methyl N-[1-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70760409
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
1-[(4-methoxyphenyl)methyl]-4-(4-propylbenzoyl)piperazin-2-one
CID 70767558
2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72923615
1-[(2S)-2-cyclopentyl-2-phenylacetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26336843
1-[(4-methoxyphenyl)methyl]-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-2-one
CID 118779086
1-[(4-methoxyphenyl)methyl]-4-(5-methoxypyrimidin-2-yl)piperazin-2-one
CID 70726206
1-[(4-methoxyphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
CID 39834353

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid (CID 97280913) is (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid is CCc1ccccc1[C@H](C(=O)O)N1CCN(Cc2ccc(OC)cc2)C(=O)C1.
What is the InChIKey of (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
The InChIKey is SOQCQCZVYVMKLJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-17-6-4-5-7-19(17)21(22(26)27)24-13-12-23(20(25)15-24)14-16-8-10-18(28-2)11-9-16/h4-11,21H,3,12-15H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
(2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid has a molecular weight of 382.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 97280913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).