1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate

C12H16N2O2 — CID 175593716

IUPAC1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(C)c1ccncc1
InChIInChI=1S/C12H16N2O2/c1-9(2)12(15)16-10(3)14(4)11-5-7-13-8-6-11/h5-8,10H,1H2,2-4H3
InChIKeyPCODIFMBSPRLRA-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.98
Rot. Bonds4

About 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate

1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate (PubChem CID 175593716) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate
PubChem CID175593716
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(C)c1ccncc1
InChIInChI=1S/C12H16N2O2/c1-9(2)12(15)16-10(3)14(4)11-5-7-13-8-6-11/h5-8,10H,1H2,2-4H3
InChIKeyPCODIFMBSPRLRA-UHFFFAOYSA-N
XLogP1.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate (CID 175593716) is 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)N(C)c1ccncc1.
What is the InChIKey of 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate?
The InChIKey is PCODIFMBSPRLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(2)12(15)16-10(3)14(4)11-5-7-13-8-6-11/h5-8,10H,1H2,2-4H3.
What are the key properties of 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate?
1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(pyridin-4-yl)amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175593716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).