(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid

C14H18N2O2 — CID 80633096

IUPAC(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=C(C)CN(CC)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H18N2O2/c1-4-16(10-11(2)3)13-7-5-12(9-15-13)6-8-14(17)18/h5-9H,2,4,10H2,1,3H3,(H,17,18)/b8-6+
InChIKeyOFWUJSYGIPDTMU-SOFGYWHQSA-N
MW246.31 g/mol
LogP2.58
Rot. Bonds6

About (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633096) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633096
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=C(C)CN(CC)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H18N2O2/c1-4-16(10-11(2)3)13-7-5-12(9-15-13)6-8-14(17)18/h5-9H,2,4,10H2,1,3H3,(H,17,18)/b8-6+
InChIKeyOFWUJSYGIPDTMU-SOFGYWHQSA-N
XLogP2.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633096) is (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid is C=C(C)CN(CC)c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is OFWUJSYGIPDTMU-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-16(10-11(2)3)13-7-5-12(9-15-13)6-8-14(17)18/h5-9H,2,4,10H2,1,3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).