methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride

C20H41Cl3N4O2 — CID 19602909

IUPACmethyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride
SMILESCOC(=O)CCN1CCC(N2CCN(CCC3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H38N4O2.3ClH/c1-26-20(25)7-13-22-11-5-19(6-12-22)24-16-14-23(15-17-24)10-4-18-2-8-21-9-3-18;;;/h18-19,21H,2-17H2,1H3;3*1H
InChIKeyGZLWJIQWCZYCKN-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.29
Rot. Bonds7

About methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride

methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride (PubChem CID 19602909) has the molecular formula C20H41Cl3N4O2 and a molecular weight of 475.93 g/mol. Its IUPAC name is methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride
PubChem CID19602909
Molecular FormulaC20H41Cl3N4O2
Molecular Weight475.93 g/mol
Exact Mass474.23
IUPAC Namemethyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride
SMILESCOC(=O)CCN1CCC(N2CCN(CCC3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H38N4O2.3ClH/c1-26-20(25)7-13-22-11-5-19(6-12-22)24-16-14-23(15-17-24)10-4-18-2-8-21-9-3-18;;;/h18-19,21H,2-17H2,1H3;3*1H
InChIKeyGZLWJIQWCZYCKN-UHFFFAOYSA-N
XLogP2.29
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride?
The IUPAC name of methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride (CID 19602909) is methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride.
What is the SMILES notation for methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride?
The canonical SMILES for methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride is COC(=O)CCN1CCC(N2CCN(CCC3CCNCC3)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride?
The InChIKey is GZLWJIQWCZYCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.3ClH/c1-26-20(25)7-13-22-11-5-19(6-12-22)24-16-14-23(15-17-24)10-4-18-2-8-21-9-3-18;;;/h18-19,21H,2-17H2,1H3;3*1H.
What are the key properties of methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride?
methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride has a molecular weight of 475.93 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]propanoate;trihydrochloride is sourced from PubChem (CID 19602909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).