(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide

C20H21N3O4 — CID 90633289

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C20H21N3O4/c24-19(9-3-14-2-8-17-18(12-14)26-13-25-17)23-15-4-6-16(7-5-15)27-20-21-10-1-11-22-20/h1-3,8-12,15-16H,4-7,13H2,(H,23,24)/b9-3+
InChIKeyJYJMJUPDFLOJBH-YCRREMRBSA-N
MW367.41 g/mol
LogP2.72
Rot. Bonds5

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide (PubChem CID 90633289) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide
PubChem CID90633289
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C20H21N3O4/c24-19(9-3-14-2-8-17-18(12-14)26-13-25-17)23-15-4-6-16(7-5-15)27-20-21-10-1-11-22-20/h1-3,8-12,15-16H,4-7,13H2,(H,23,24)/b9-3+
InChIKeyJYJMJUPDFLOJBH-YCRREMRBSA-N
XLogP2.72
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.72
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-cyclohexylprop-2-enamide
CID 692702
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 117054520
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 38022111
(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide
CID 99875314
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
CID 6724103
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide (CID 90633289) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCC(Oc2ncccn2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide?
The InChIKey is JYJMJUPDFLOJBH-YCRREMRBSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-19(9-3-14-2-8-17-18(12-14)26-13-25-17)23-15-4-6-16(7-5-15)27-20-21-10-1-11-22-20/h1-3,8-12,15-16H,4-7,13H2,(H,23,24)/b9-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide has a molecular weight of 367.41 g/mol, XLogP of 2.72, 5 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-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide is sourced from PubChem (CID 90633289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).