2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride

C20H31ClN2O3 — CID 19602881

IUPAC2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(N2CCC(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C20H30N2O3.ClH/c23-20(24)15-25-19-5-3-18(4-6-19)22-13-9-17(10-14-22)2-1-16-7-11-21-12-8-16;/h3-6,16-17,21H,1-2,7-15H2,(H,23,24);1H
InChIKeyZRJARIGDFMCJAK-UHFFFAOYSA-N
MW382.93 g/mol
LogP3.57
Rot. Bonds7

About 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride

2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride (PubChem CID 19602881) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
PubChem CID19602881
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1ccc(N2CCC(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C20H30N2O3.ClH/c23-20(24)15-25-19-5-3-18(4-6-19)22-13-9-17(10-14-22)2-1-16-7-11-21-12-8-16;/h3-6,16-17,21H,1-2,7-15H2,(H,23,24);1H
InChIKeyZRJARIGDFMCJAK-UHFFFAOYSA-N
XLogP3.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride (CID 19602881) is 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1ccc(N2CCC(CCC3CCNCC3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride?
The InChIKey is ZRJARIGDFMCJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.ClH/c23-20(24)15-25-19-5-3-18(4-6-19)22-13-9-17(10-14-22)2-1-16-7-11-21-12-8-16;/h3-6,16-17,21H,1-2,7-15H2,(H,23,24);1H.
What are the key properties of 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride?
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride has a molecular weight of 382.93 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 19602881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).