(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid

C14H20N2O3 — CID 80634082

IUPAC(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)cn1)C(C)COC
InChIInChI=1S/C14H20N2O3/c1-4-16(11(2)10-19-3)13-7-5-12(9-15-13)6-8-14(17)18/h5-9,11H,4,10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyKCJAMNVFRGHXSP-SOFGYWHQSA-N
MW264.33 g/mol
LogP2.04
Rot. Bonds7

About (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80634082) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80634082
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)cn1)C(C)COC
InChIInChI=1S/C14H20N2O3/c1-4-16(11(2)10-19-3)13-7-5-12(9-15-13)6-8-14(17)18/h5-9,11H,4,10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyKCJAMNVFRGHXSP-SOFGYWHQSA-N
XLogP2.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-[2-methoxyethyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 82959726
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912754
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633096
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
5-(2-aminobutyl)-N-ethyl-N-(1-methoxypropan-2-yl)pyridin-2-amine
CID 80635244
(E)-3-(6-ethoxy-3-pyridinyl)prop-2-enoic acid
CID 67696229
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80634082) is (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid is CCN(c1ccc(/C=C/C(=O)O)cn1)C(C)COC.
What is the InChIKey of (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is KCJAMNVFRGHXSP-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-16(11(2)10-19-3)13-7-5-12(9-15-13)6-8-14(17)18/h5-9,11H,4,10H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 264.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80634082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).