methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate

C13H26N2O2 — CID 103244765

IUPACmethyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCCN(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O2/c1-5-12(13(16)17-4)8-10-14-9-6-7-11-15(2)3/h8,14H,5-7,9-11H2,1-4H3
InChIKeyWJYBTIZRDYKLKU-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.43
Rot. Bonds9

About methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate

methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate (PubChem CID 103244765) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate
PubChem CID103244765
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCCN(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O2/c1-5-12(13(16)17-4)8-10-14-9-6-7-11-15(2)3/h8,14H,5-7,9-11H2,1-4H3
InChIKeyWJYBTIZRDYKLKU-UHFFFAOYSA-N
XLogP1.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate (CID 103244765) is methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate is CCC(=CCNCCCCN(C)C)C(=O)OC.
What is the InChIKey of methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate?
The InChIKey is WJYBTIZRDYKLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-12(13(16)17-4)8-10-14-9-6-7-11-15(2)3/h8,14H,5-7,9-11H2,1-4H3.
What are the key properties of methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate?
methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate has a molecular weight of 242.36 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)butylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103244765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).