methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate

C12H23N3O2 — CID 103261232

IUPACmethyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate
SMILESCCC(=CCNN1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C12H23N3O2/c1-4-11(12(16)17-3)5-6-13-15-9-7-14(2)8-10-15/h5,13H,4,6-10H2,1-3H3
InChIKeyPLVHONRBVQZNAB-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.25
Rot. Bonds5

About methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate

methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate (PubChem CID 103261232) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate
PubChem CID103261232
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namemethyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate
SMILESCCC(=CCNN1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C12H23N3O2/c1-4-11(12(16)17-3)5-6-13-15-9-7-14(2)8-10-15/h5,13H,4,6-10H2,1-3H3
InChIKeyPLVHONRBVQZNAB-UHFFFAOYSA-N
XLogP0.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-ethyl-4-(4-propylpiperazin-1-yl)but-2-enoate
CID 65821657
Methyl 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoate
CID 77101222
Methyl 2-ethyl-4-(4-propylpiperazin-1-yl)but-2-enoate
CID 77101632
Methyl 2-ethyl-4-(4-ethylpiperazin-1-yl)but-2-enoate
CID 77101740
Methyl 2-ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoate
CID 77101899
Methyl 2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoate
CID 77102080
Methyl 2-ethyl-4-piperazin-1-ylbut-2-enoate
CID 77102204
Methyl 4-(3-aminopiperidin-1-yl)-2-ethylbut-2-enoate
CID 77102316
methyl (Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoate
CID 103234082
Methyl 4-[2-(dimethylamino)ethylamino]-2-ethylbut-2-enoate
CID 103235264
Methyl 2-ethyl-4-(2-morpholin-4-ylethylamino)but-2-enoate
CID 103235766
Methyl 2-ethyl-4-(2-piperidin-1-ylethylamino)but-2-enoate
CID 103244367

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate (CID 103261232) is methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate is CCC(=CCNN1CCN(C)CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate?
The InChIKey is PLVHONRBVQZNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-4-11(12(16)17-3)5-6-13-15-9-7-14(2)8-10-15/h5,13H,4,6-10H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate?
methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoate is sourced from PubChem (CID 103261232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).