methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate

C10H18N2O2 — CID 79896522

IUPACmethyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCN(C)C(C)C1
InChIInChI=1S/C10H18N2O2/c1-9-8-12(7-6-11(9)2)5-4-10(13)14-3/h4-5,9H,6-8H2,1-3H3
InChIKeyDXQBERGPZGKXPL-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds2

About methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate

methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate (PubChem CID 79896522) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate
PubChem CID79896522
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCN(C)C(C)C1
InChIInChI=1S/C10H18N2O2/c1-9-8-12(7-6-11(9)2)5-4-10(13)14-3/h4-5,9H,6-8H2,1-3H3
InChIKeyDXQBERGPZGKXPL-UHFFFAOYSA-N
XLogP0.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.31
H-Bond Donors ≤ 50
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 methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate (CID 79896522) is methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate is COC(=O)C=CN1CCN(C)C(C)C1.
What is the InChIKey of methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate?
The InChIKey is DXQBERGPZGKXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-9-8-12(7-6-11(9)2)5-4-10(13)14-3/h4-5,9H,6-8H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate?
methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate has a molecular weight of 198.27 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate is sourced from PubChem (CID 79896522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).