(E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C16H14N2O3 — CID 2062323

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccncc1
InChIInChI=1S/C16H14N2O3/c19-16(18-10-13-5-7-17-8-6-13)4-2-12-1-3-14-15(9-12)21-11-20-14/h1-9H,10-11H2,(H,18,19)/b4-2+
InChIKeyFJBLYNWCUFHTOO-DUXPYHPUSA-N
MW282.30 g/mol
LogP2.14
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 2062323) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID2062323
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccncc1
InChIInChI=1S/C16H14N2O3/c19-16(18-10-13-5-7-17-8-6-13)4-2-12-1-3-14-15(9-12)21-11-20-14/h1-9H,10-11H2,(H,18,19)/b4-2+
InChIKeyFJBLYNWCUFHTOO-DUXPYHPUSA-N
XLogP2.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ro 24-0238
CID 6439060
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-3-pyridinecarboxamide
CID 2161595
Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-3-pyridinyl)acrylamide
CID 1506585
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
(E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 5717398
(3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine hydrochloride
CID 24746772
(2-Benzo[1,3]dioxol-5-yl-ethyl)pyridin-3-yl-methylamine oxalate
CID 24746781
N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654053
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloropyridin-2-yl)prop-2-enamide
CID 842577

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 2062323) is (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccncc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is FJBLYNWCUFHTOO-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-16(18-10-13-5-7-17-8-6-13)4-2-12-1-3-14-15(9-12)21-11-20-14/h1-9H,10-11H2,(H,18,19)/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 282.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2062323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).