methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate

C15H28N2O2 — CID 77100887

IUPACmethyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate
SMILESCCC(=CCN(C)C1CCN(CC)CC1)C(=O)OC
InChIInChI=1S/C15H28N2O2/c1-5-13(15(18)19-4)7-10-16(3)14-8-11-17(6-2)12-9-14/h7,14H,5-6,8-12H2,1-4H3
InChIKeyACOYPWBDYMACPM-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate

methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate (PubChem CID 77100887) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate
PubChem CID77100887
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Namemethyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate
SMILESCCC(=CCN(C)C1CCN(CC)CC1)C(=O)OC
InChIInChI=1S/C15H28N2O2/c1-5-13(15(18)19-4)7-10-16(3)14-8-11-17(6-2)12-9-14/h7,14H,5-6,8-12H2,1-4H3
InChIKeyACOYPWBDYMACPM-UHFFFAOYSA-N
XLogP1.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.91
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 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate (CID 77100887) is methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate is CCC(=CCN(C)C1CCN(CC)CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate?
The InChIKey is ACOYPWBDYMACPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-5-13(15(18)19-4)7-10-16(3)14-8-11-17(6-2)12-9-14/h7,14H,5-6,8-12H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate?
methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate has a molecular weight of 268.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(1-ethylpiperidin-4-yl)-methylamino]but-2-enoate is sourced from PubChem (CID 77100887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).