2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

C25H32N2O4 — CID 163021146

IUPAC2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@H](CCN(C)c3ccccc3)C2)cc1
InChIInChI=1S/C25H32N2O4/c1-26(22-6-4-3-5-7-22)14-12-21-18-27(15-13-20(21)17-25(29)30)24(28)16-19-8-10-23(31-2)11-9-19/h3-11,20-21H,12-18H2,1-2H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyBJCRCOWEBIHNOM-LEWJYISDSA-N
MW424.54 g/mol
LogP3.70
Rot. Bonds9

About 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 163021146) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID163021146
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@H](CCN(C)c3ccccc3)C2)cc1
InChIInChI=1S/C25H32N2O4/c1-26(22-6-4-3-5-7-22)14-12-21-18-27(15-13-20(21)17-25(29)30)24(28)16-19-8-10-23(31-2)11-9-19/h3-11,20-21H,12-18H2,1-2H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyBJCRCOWEBIHNOM-LEWJYISDSA-N
XLogP3.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
CID 74418925
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74577053
2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163136790
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 28960117
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 163063461
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (CID 163021146) is 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@H](CCN(C)c3ccccc3)C2)cc1.
What is the InChIKey of 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is BJCRCOWEBIHNOM-LEWJYISDSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-26(22-6-4-3-5-7-22)14-12-21-18-27(15-13-20(21)17-25(29)30)24(28)16-19-8-10-23(31-2)11-9-19/h3-11,20-21H,12-18H2,1-2H3,(H,29,30)/t20-,21+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 424.54 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163021146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).