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

C25H30Cl2N2O3 — CID 68846936

IUPAC2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C25H30Cl2N2O3/c26-22-9-8-21(15-23(22)27)32-20-10-13-28(14-11-20)16-18-5-4-12-29(17-18)24(25(30)31)19-6-2-1-3-7-19/h1-3,6-9,15,18,20,24H,4-5,10-14,16-17H2,(H,30,31)
InChIKeyFLDDBSYUKQDTDX-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.37
Rot. Bonds7

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

2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid (PubChem CID 68846936) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
PubChem CID68846936
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C25H30Cl2N2O3/c26-22-9-8-21(15-23(22)27)32-20-10-13-28(14-11-20)16-18-5-4-12-29(17-18)24(25(30)31)19-6-2-1-3-7-19/h1-3,6-9,15,18,20,24H,4-5,10-14,16-17H2,(H,30,31)
InChIKeyFLDDBSYUKQDTDX-UHFFFAOYSA-N
XLogP5.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 12001832
CID 12001832
CID 16040671
CID 16040671
CID 66615627
CID 66615627
CID 66615702
CID 66615702
CID 9914506
CID 9914506
CID 10005242
CID 10005242
CID 10151756
CID 10151756
CID 11444350
CID 11444350
CID 66615617
CID 66615617
CID 66615678
CID 66615678
CID 66615691
CID 66615691
CID 66615705
CID 66615705

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid (CID 68846936) is 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
The InChIKey is FLDDBSYUKQDTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c26-22-9-8-21(15-23(22)27)32-20-10-13-28(14-11-20)16-18-5-4-12-29(17-18)24(25(30)31)19-6-2-1-3-7-19/h1-3,6-9,15,18,20,24H,4-5,10-14,16-17H2,(H,30,31).
What are the key properties of 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid has a molecular weight of 477.43 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 68846936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).