(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide

C19H20N4O3 — CID 122298583

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1cnc(N2CCCCC2)nc1
InChIInChI=1S/C19H20N4O3/c24-18(7-5-14-4-6-16-17(10-14)26-13-25-16)22-15-11-20-19(21-12-15)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9,13H2,(H,22,24)/b7-5+
InChIKeyUTIMCLWHEBYJPO-FNORWQNLSA-N
MW352.39 g/mol
LogP2.85
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide (PubChem CID 122298583) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide
PubChem CID122298583
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1cnc(N2CCCCC2)nc1
InChIInChI=1S/C19H20N4O3/c24-18(7-5-14-4-6-16-17(10-14)26-13-25-16)22-15-11-20-19(21-12-15)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9,13H2,(H,22,24)/b7-5+
InChIKeyUTIMCLWHEBYJPO-FNORWQNLSA-N
XLogP2.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122300443
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 74640560
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 4537265
2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylpyrimidin-5-yl)acetamide
CID 122298889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide (CID 122298583) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cnc(N2CCCCC2)nc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is UTIMCLWHEBYJPO-FNORWQNLSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-18(7-5-14-4-6-16-17(10-14)26-13-25-16)22-15-11-20-19(21-12-15)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9,13H2,(H,22,24)/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 122298583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).