methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate

C13H25N3O2 — CID 103252544

IUPACmethyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CN(C)CCN1C
InChIInChI=1S/C13H25N3O2/c1-11(13(17)18-4)5-6-14-9-12-10-15(2)7-8-16(12)3/h5,12,14H,6-10H2,1-4H3
InChIKeyFRUGOYFPFCSKIB-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.06
Rot. Bonds5

About methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate

methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate (PubChem CID 103252544) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate
PubChem CID103252544
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCC1CN(C)CCN1C
InChIInChI=1S/C13H25N3O2/c1-11(13(17)18-4)5-6-14-9-12-10-15(2)7-8-16(12)3/h5,12,14H,6-10H2,1-4H3
InChIKeyFRUGOYFPFCSKIB-UHFFFAOYSA-N
XLogP-0.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate (CID 103252544) is methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNCC1CN(C)CCN1C.
What is the InChIKey of methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate?
The InChIKey is FRUGOYFPFCSKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-11(13(17)18-4)5-6-14-9-12-10-15(2)7-8-16(12)3/h5,12,14H,6-10H2,1-4H3.
What are the key properties of methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate?
methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate has a molecular weight of 255.36 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103252544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).