2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid

C24H28Cl2N2O3 — CID 10151756

IUPAC2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C24H28Cl2N2O3/c25-21-7-6-20(16-22(21)26)31-19-10-14-27(15-11-19)18-8-12-28(13-9-18)23(24(29)30)17-4-2-1-3-5-17/h1-7,16,18-19,23H,8-15H2,(H,29,30)
InChIKeyDWNROPYUHGRJJG-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid

2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid (PubChem CID 10151756) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid
PubChem CID10151756
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC Name2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C24H28Cl2N2O3/c25-21-7-6-20(16-22(21)26)31-19-10-14-27(15-11-19)18-8-12-28(13-9-18)23(24(29)30)17-4-2-1-3-5-17/h1-7,16,18-19,23H,8-15H2,(H,29,30)
InChIKeyDWNROPYUHGRJJG-UHFFFAOYSA-N
XLogP5.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 12001832
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 66615627
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 66615702
(2S)-3-(2-cyanophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
CID 9914506
2-[4-[[4-(3,4-Dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
CID 10005242
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 11444350
(2S)-2-(4-{[4-(3,4-Dichloro-2-methylphenoxy)piperidin-1-yl]methyl}piperidin-1-yl)-3-phenylpropanoic acid
CID 66615617
(2S)-2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 66615678
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid
CID 66615691
(2S)-2-[4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 66615705
2-[3-[[4-(3,4-Dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
CID 68846936
2-[(2R)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]-2-phenylacetic acid
CID 68849581

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid (CID 10151756) is 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid?
The InChIKey is DWNROPYUHGRJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3/c25-21-7-6-20(16-22(21)26)31-19-10-14-27(15-11-19)18-8-12-28(13-9-18)23(24(29)30)17-4-2-1-3-5-17/h1-7,16,18-19,23H,8-15H2,(H,29,30).
What are the key properties of 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid?
2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid has a molecular weight of 463.41 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 10151756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).