methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate

C18H33N3O6 — CID 169448717

IUPACmethyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CCN1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C18H33N3O6/c1-25-16(22)4-7-19(8-5-17(23)26-2)10-13-21-14-11-20(12-15-21)9-6-18(24)27-3/h4-15H2,1-3H3
InChIKeyUUXODOJPHLNFCY-UHFFFAOYSA-N
MW387.48 g/mol
LogP-0.40
Rot. Bonds12

About methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate

methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate (PubChem CID 169448717) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate
PubChem CID169448717
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Namemethyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)CCN1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C18H33N3O6/c1-25-16(22)4-7-19(8-5-17(23)26-2)10-13-21-14-11-20(12-15-21)9-6-18(24)27-3/h4-15H2,1-3H3
InChIKeyUUXODOJPHLNFCY-UHFFFAOYSA-N
XLogP-0.40
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate (CID 169448717) is methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate is COC(=O)CCN(CCC(=O)OC)CCN1CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate?
The InChIKey is UUXODOJPHLNFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-25-16(22)4-7-19(8-5-17(23)26-2)10-13-21-14-11-20(12-15-21)9-6-18(24)27-3/h4-15H2,1-3H3.
What are the key properties of methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate?
methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate has a molecular weight of 387.48 g/mol, XLogP of -0.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 169448717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).