2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid

C22H27ClN2O3 — CID 110161321

IUPAC2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid
SMILESCOc1cccc(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)O)CC2)c1
InChIInChI=1S/C22H27ClN2O3/c1-28-21-4-2-3-20(15-21)24-13-10-19(11-14-24)25(16-22(26)27)12-9-17-5-7-18(23)8-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,26,27)
InChIKeyMLWVHFCXWZVSFX-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.95
Rot. Bonds8

About 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid

2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid (PubChem CID 110161321) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid
PubChem CID110161321
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid
SMILESCOc1cccc(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)O)CC2)c1
InChIInChI=1S/C22H27ClN2O3/c1-28-21-4-2-3-20(15-21)24-13-10-19(11-14-24)25(16-22(26)27)12-9-17-5-7-18(23)8-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,26,27)
InChIKeyMLWVHFCXWZVSFX-UHFFFAOYSA-N
XLogP3.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161320
2-[2-(4-chlorophenyl)ethyl-(1-phenylpiperidin-4-yl)amino]acetic acid
CID 110161318
2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161358
2-[[1-(4-methoxyphenyl)piperidin-4-yl]-(3-phenylpropyl)amino]acetic acid
CID 110161331
2-[2-(2-fluorophenyl)ethyl-[1-(3-methylphenyl)piperidin-4-yl]amino]acetic acid
CID 175657128
2-[2-(3-fluorophenyl)ethyl-[1-(4-methylphenyl)piperidin-4-yl]amino]acetic acid
CID 110161312
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid
CID 110161343
2-[2-(4-chlorophenoxy)ethyl-cyclopropylamino]acetic acid
CID 54945677
2-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 81134882
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid (CID 110161321) is 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid is COc1cccc(N2CCC(N(CCc3ccc(Cl)cc3)CC(=O)O)CC2)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid?
The InChIKey is MLWVHFCXWZVSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-28-21-4-2-3-20(15-21)24-13-10-19(11-14-24)25(16-22(26)27)12-9-17-5-7-18(23)8-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,26,27).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid?
2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid has a molecular weight of 402.92 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 110161321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).