3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride

C20H33Cl2N3O2 — CID 19602805

IUPAC3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C20H31N3O2.2ClH/c24-20(25)6-3-17-1-4-19(5-2-17)23-15-13-22(14-16-23)12-9-18-7-10-21-11-8-18;;/h1-2,4-5,18,21H,3,6-16H2,(H,24,25);2*1H
InChIKeyKAOIWOBGAYFGTM-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.06
Rot. Bonds7

About 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride

3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride (PubChem CID 19602805) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
PubChem CID19602805
Molecular FormulaC20H33Cl2N3O2
Molecular Weight418.41 g/mol
Exact Mass417.19
IUPAC Name3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1
InChIInChI=1S/C20H31N3O2.2ClH/c24-20(25)6-3-17-1-4-19(5-2-17)23-15-13-22(14-16-23)12-9-18-7-10-21-11-8-18;;/h1-2,4-5,18,21H,3,6-16H2,(H,24,25);2*1H
InChIKeyKAOIWOBGAYFGTM-UHFFFAOYSA-N
XLogP3.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride (CID 19602805) is 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride?
The InChIKey is KAOIWOBGAYFGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.2ClH/c24-20(25)6-3-17-1-4-19(5-2-17)23-15-13-22(14-16-23)12-9-18-7-10-21-11-8-18;;/h1-2,4-5,18,21H,3,6-16H2,(H,24,25);2*1H.
What are the key properties of 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride?
3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 19602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).