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

C20H18N2O5 — CID 6214101

IUPAC(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H18N2O5/c1-24-16-6-4-15(11-18(16)25-2)22-20(23)14(12-21)9-13-3-5-17-19(10-13)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)/b14-9+
InChIKeyMWLKGUXMSFDBCG-NTEUORMPSA-N
MW366.37 g/mol
LogP3.02
Rot. Bonds5

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

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 6214101) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID6214101
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H18N2O5/c1-24-16-6-4-15(11-18(16)25-2)22-20(23)14(12-21)9-13-3-5-17-19(10-13)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)/b14-9+
InChIKeyMWLKGUXMSFDBCG-NTEUORMPSA-N
XLogP3.02
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 112979287
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 6213541
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (CID 6214101) is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is MWLKGUXMSFDBCG-NTEUORMPSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-24-16-6-4-15(11-18(16)25-2)22-20(23)14(12-21)9-13-3-5-17-19(10-13)27-8-7-26-17/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)/b14-9+.
What are the key properties of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 366.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6214101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).