(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide

C18H22N2O4 — CID 100606099

IUPAC(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C18H22N2O4/c1-18(2)11-23-15-5-4-13(9-16(15)24-12-18)8-14(10-19)17(21)20-6-7-22-3/h4-5,8-9H,6-7,11-12H2,1-3H3,(H,20,21)/b14-8+
InChIKeyXXTLGALWFXUHIB-RIYZIHGNSA-N
MW330.38 g/mol
LogP2.15
Rot. Bonds5

About (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide

(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 100606099) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID100606099
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C18H22N2O4/c1-18(2)11-23-15-5-4-13(9-16(15)24-12-18)8-14(10-19)17(21)20-6-7-22-3/h4-5,8-9H,6-7,11-12H2,1-3H3,(H,20,21)/b14-8+
InChIKeyXXTLGALWFXUHIB-RIYZIHGNSA-N
XLogP2.15
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)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

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
(Z)-2-cyano-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 146025175
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100602846
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2362129
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide (CID 100606099) is (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCC(C)(C)CO2.
What is the InChIKey of (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is XXTLGALWFXUHIB-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)11-23-15-5-4-13(9-16(15)24-12-18)8-14(10-19)17(21)20-6-7-22-3/h4-5,8-9H,6-7,11-12H2,1-3H3,(H,20,21)/b14-8+.
What are the key properties of (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 330.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 100606099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).