2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide

C20H20N2O4 — CID 1293525

IUPAC2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c1-13(2)21-20(24)15-5-3-4-6-16(15)22-19(23)10-8-14-7-9-17-18(11-14)26-12-25-17/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)/b10-8+
InChIKeyWRGRHIGIBGOKBV-CSKARUKUSA-N
MW352.39 g/mol
LogP3.21
Rot. Bonds5

About 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide

2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide (PubChem CID 1293525) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
PubChem CID1293525
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c1-13(2)21-20(24)15-5-3-4-6-16(15)22-19(23)10-8-14-7-9-17-18(11-14)26-12-25-17/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)/b10-8+
InChIKeyWRGRHIGIBGOKBV-CSKARUKUSA-N
XLogP3.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
N-cyclopropyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]benzamide
CID 75616751
[1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 46629784
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 6219773
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
N-propan-2-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6145912
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 35275643
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide (CID 1293525) is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is WRGRHIGIBGOKBV-CSKARUKUSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(2)21-20(24)15-5-3-4-6-16(15)22-19(23)10-8-14-7-9-17-18(11-14)26-12-25-17/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)/b10-8+.
What are the key properties of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide?
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 352.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1293525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).