methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate

C12H24BrN3O2 — CID 81098428

IUPACmethyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C12H24BrN3O2/c1-14(2)4-5-15-6-8-16(9-7-15)10-11(13)12(17)18-3/h11H,4-10H2,1-3H3
InChIKeyDJAYWJVHPRHHGL-UHFFFAOYSA-N
MW322.25 g/mol
LogP0.10
Rot. Bonds6

About methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate

methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate (PubChem CID 81098428) has the molecular formula C12H24BrN3O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate
PubChem CID81098428
Molecular FormulaC12H24BrN3O2
Molecular Weight322.25 g/mol
Exact Mass321.11
IUPAC Namemethyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)C(Br)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C12H24BrN3O2/c1-14(2)4-5-15-6-8-16(9-7-15)10-11(13)12(17)18-3/h11H,4-10H2,1-3H3
InChIKeyDJAYWJVHPRHHGL-UHFFFAOYSA-N
XLogP0.10
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate (CID 81098428) is methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate is COC(=O)C(Br)CN1CCN(CCN(C)C)CC1.
What is the InChIKey of methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate?
The InChIKey is DJAYWJVHPRHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrN3O2/c1-14(2)4-5-15-6-8-16(9-7-15)10-11(13)12(17)18-3/h11H,4-10H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate?
methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate has a molecular weight of 322.25 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 81098428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).