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

C16H18N2O4 — CID 6214107

IUPAC(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N2O4/c1-20-6-2-5-18-16(19)13(11-17)9-12-3-4-14-15(10-12)22-8-7-21-14/h3-4,9-10H,2,5-8H2,1H3,(H,18,19)/b13-9+
InChIKeyOQPAZBFDYQWZSY-UKTHLTGXSA-N
MW302.33 g/mol
LogP1.52
Rot. Bonds6

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

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 6214107) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID6214107
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N2O4/c1-20-6-2-5-18-16(19)13(11-17)9-12-3-4-14-15(10-12)22-8-7-21-14/h3-4,9-10H,2,5-8H2,1H3,(H,18,19)/b13-9+
InChIKeyOQPAZBFDYQWZSY-UKTHLTGXSA-N
XLogP1.52
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.52
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'}

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 100606099
(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 78810334
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2414869
(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 7912301

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide (CID 6214107) is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=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-(3-methoxypropyl)prop-2-enamide?
The InChIKey is OQPAZBFDYQWZSY-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-20-6-2-5-18-16(19)13(11-17)9-12-3-4-14-15(10-12)22-8-7-21-14/h3-4,9-10H,2,5-8H2,1H3,(H,18,19)/b13-9+.
What are the key properties of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 302.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 6214107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).