3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide

C15H16N2O3 — CID 3584733

IUPAC3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C(C#N)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3/c1-3-17(4-2)15(18)12(9-16)7-11-5-6-13-14(8-11)20-10-19-13/h5-8H,3-4,10H2,1-2H3
InChIKeyHHNJGAPHLDDHTG-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.19
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide

3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide (PubChem CID 3584733) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
PubChem CID3584733
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C(C#N)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3/c1-3-17(4-2)15(18)12(9-16)7-11-5-6-13-14(8-11)20-10-19-13/h5-8H,3-4,10H2,1-2H3
InChIKeyHHNJGAPHLDDHTG-UHFFFAOYSA-N
XLogP2.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
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)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide
CID 2426251
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
(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
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
[2-(N-ethylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2358254
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8881049
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide (CID 3584733) is 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide is CCN(CC)C(=O)C(C#N)=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide?
The InChIKey is HHNJGAPHLDDHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-17(4-2)15(18)12(9-16)7-11-5-6-13-14(8-11)20-10-19-13/h5-8H,3-4,10H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide?
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide has a molecular weight of 272.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide is sourced from PubChem (CID 3584733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).