(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid

C15H19N3O2 — CID 80633403

IUPAC(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)CN(CCC#N)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C15H19N3O2/c1-12(2)11-18(9-3-8-16)14-6-4-13(10-17-14)5-7-15(19)20/h4-7,10,12H,3,9,11H2,1-2H3,(H,19,20)/b7-5+
InChIKeyLBXUBAWGXAKILX-FNORWQNLSA-N
MW273.34 g/mol
LogP2.56
Rot. Bonds7

About (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633403) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633403
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)CN(CCC#N)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C15H19N3O2/c1-12(2)11-18(9-3-8-16)14-6-4-13(10-17-14)5-7-15(19)20/h4-7,10,12H,3,9,11H2,1-2H3,(H,19,20)/b7-5+
InChIKeyLBXUBAWGXAKILX-FNORWQNLSA-N
XLogP2.56
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.56
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-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388418
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336
(E)-3-[6-[2-methoxyethyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 82959726
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633554
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633096
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80634082
3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983654

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633403) is (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid is CC(C)CN(CCC#N)c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LBXUBAWGXAKILX-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12(2)11-18(9-3-8-16)14-6-4-13(10-17-14)5-7-15(19)20/h4-7,10,12H,3,9,11H2,1-2H3,(H,19,20)/b7-5+.
What are the key properties of (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).