methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride

C19H37Cl2N5O3 — CID 67598082

IUPACmethyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride
SMILESCOC(=O)CCN(C(=O)N1CCN(C2CCNCC2)CC1)N1CCCCC1.Cl.Cl
InChIInChI=1S/C19H35N5O3.2ClH/c1-27-18(25)7-12-24(23-10-3-2-4-11-23)19(26)22-15-13-21(14-16-22)17-5-8-20-9-6-17;;/h17,20H,2-16H2,1H3;2*1H
InChIKeyZHGPZLMACCJDPS-UHFFFAOYSA-N
MW454.44 g/mol
LogP1.59
Rot. Bonds5

About methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride

methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride (PubChem CID 67598082) has the molecular formula C19H37Cl2N5O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride
PubChem CID67598082
Molecular FormulaC19H37Cl2N5O3
Molecular Weight454.44 g/mol
Exact Mass453.23
IUPAC Namemethyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride
SMILESCOC(=O)CCN(C(=O)N1CCN(C2CCNCC2)CC1)N1CCCCC1.Cl.Cl
InChIInChI=1S/C19H35N5O3.2ClH/c1-27-18(25)7-12-24(23-10-3-2-4-11-23)19(26)22-15-13-21(14-16-22)17-5-8-20-9-6-17;;/h17,20H,2-16H2,1H3;2*1H
InChIKeyZHGPZLMACCJDPS-UHFFFAOYSA-N
XLogP1.59
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride?
The IUPAC name of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride (CID 67598082) is methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride?
The canonical SMILES for methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride is COC(=O)CCN(C(=O)N1CCN(C2CCNCC2)CC1)N1CCCCC1.Cl.Cl.
What is the InChIKey of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride?
The InChIKey is ZHGPZLMACCJDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3.2ClH/c1-27-18(25)7-12-24(23-10-3-2-4-11-23)19(26)22-15-13-21(14-16-22)17-5-8-20-9-6-17;;/h17,20H,2-16H2,1H3;2*1H.
What are the key properties of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride?
methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride has a molecular weight of 454.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;dihydrochloride is sourced from PubChem (CID 67598082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).