methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate

C13H25N3O2 — CID 114242422

IUPACmethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate
SMILESC=CC(C(=O)OC)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-5-12(13(17)18-4)16-10-8-15(9-11-16)7-6-14(2)3/h5,12H,1,6-11H2,2-4H3
InChIKeyBAEJSZPJJIWMQR-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.11
Rot. Bonds6

About methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate

methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate (PubChem CID 114242422) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate
PubChem CID114242422
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate
SMILESC=CC(C(=O)OC)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-5-12(13(17)18-4)16-10-8-15(9-11-16)7-6-14(2)3/h5,12H,1,6-11H2,2-4H3
InChIKeyBAEJSZPJJIWMQR-UHFFFAOYSA-N
XLogP-0.11
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butanoate
CID 55128136
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
CID 79413725
2-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpentanoic acid
CID 64705537
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 66222136
methyl 1-amino-3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]cyclopentane-1-carboxylate
CID 79648094
2-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butanamide
CID 63055069
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutan-1-amine
CID 79408430
methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate
CID 154703213
2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 114328631
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
CID 77101223
3-amino-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-methylpentan-1-ol
CID 114357140
2-[13-[2-(dimethylamino)ethyl]-1,4,7,10,13,16-hexazatricyclo[14.2.2.27,10]docosa-8,17-dien-4-yl]-N,N-dimethylethanamine
CID 155177393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate?
The IUPAC name of methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate (CID 114242422) is methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate.
What is the SMILES notation for methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate?
The canonical SMILES for methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate is C=CC(C(=O)OC)N1CCN(CCN(C)C)CC1.
What is the InChIKey of methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate?
The InChIKey is BAEJSZPJJIWMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-12(13(17)18-4)16-10-8-15(9-11-16)7-6-14(2)3/h5,12H,1,6-11H2,2-4H3.
What are the key properties of methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate?
methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate has a molecular weight of 255.36 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate is sourced from PubChem (CID 114242422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).