4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid

C14H27N3O2 — CID 77101223

IUPAC4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCN(CCN(C)C)CC1)C(=O)O
InChIInChI=1S/C14H27N3O2/c1-4-13(14(18)19)5-6-16-9-11-17(12-10-16)8-7-15(2)3/h5H,4,6-12H2,1-3H3,(H,18,19)
InChIKeyFTCSODWDYRRWFB-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.59
Rot. Bonds7

About 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid (PubChem CID 77101223) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
PubChem CID77101223
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCN(CCN(C)C)CC1)C(=O)O
InChIInChI=1S/C14H27N3O2/c1-4-13(14(18)19)5-6-16-9-11-17(12-10-16)8-7-15(2)3/h5H,4,6-12H2,1-3H3,(H,18,19)
InChIKeyFTCSODWDYRRWFB-UHFFFAOYSA-N
XLogP0.59
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid (CID 77101223) is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid is CCC(=CCN1CCN(CCN(C)C)CC1)C(=O)O.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid?
The InChIKey is FTCSODWDYRRWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-4-13(14(18)19)5-6-16-9-11-17(12-10-16)8-7-15(2)3/h5H,4,6-12H2,1-3H3,(H,18,19).
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid?
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid has a molecular weight of 269.39 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).