(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide

C19H16N2O3 — CID 6286554

IUPAC(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O3/c1-13-4-2-3-5-16(13)21-19(22)15(12-20)10-14-6-7-17-18(11-14)24-9-8-23-17/h2-7,10-11H,8-9H2,1H3,(H,21,22)/b15-10+
InChIKeyDSZRSHVXNCPFAE-XNTDXEJSSA-N
MW320.35 g/mol
LogP3.31
Rot. Bonds3

About (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 6286554) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
PubChem CID6286554
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O3/c1-13-4-2-3-5-16(13)21-19(22)15(12-20)10-14-6-7-17-18(11-14)24-9-8-23-17/h2-7,10-11H,8-9H2,1H3,(H,21,22)/b15-10+
InChIKeyDSZRSHVXNCPFAE-XNTDXEJSSA-N
XLogP3.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2713741
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2378066
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 6046801
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide (CID 6286554) is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is DSZRSHVXNCPFAE-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13-4-2-3-5-16(13)21-19(22)15(12-20)10-14-6-7-17-18(11-14)24-9-8-23-17/h2-7,10-11H,8-9H2,1H3,(H,21,22)/b15-10+.
What are the key properties of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 320.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6286554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).