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

C25H30Cl2N2O3 — CID 10005242

IUPAC2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C25H30Cl2N2O3/c26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19/h1-7,16,18,20,24H,8-15,17H2,(H,30,31)
InChIKeyJHJPBZPNRYMQKP-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.37
Rot. Bonds7

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

2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid (PubChem CID 10005242) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
PubChem CID10005242
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C25H30Cl2N2O3/c26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19/h1-7,16,18,20,24H,8-15,17H2,(H,30,31)
InChIKeyJHJPBZPNRYMQKP-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid (CID 10005242) is 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
The InChIKey is JHJPBZPNRYMQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19/h1-7,16,18,20,24H,8-15,17H2,(H,30,31).
What are the key properties of 2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid?
2-[4-[[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-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 10005242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).