(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide

C17H14N4O3 — CID 2426251

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C(C#N)=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O3/c18-5-1-7-21(8-2-6-19)17(22)14(11-20)9-13-3-4-15-16(10-13)24-12-23-15/h3-4,9-10H,1-2,7-8,12H2/b14-9+
InChIKeyUAKOPXDXBCCBFW-NTEUORMPSA-N
MW322.32 g/mol
LogP1.98
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide (PubChem CID 2426251) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide
PubChem CID2426251
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide
SMILESN#CCCN(CCC#N)C(=O)/C(C#N)=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O3/c18-5-1-7-21(8-2-6-19)17(22)14(11-20)9-13-3-4-15-16(10-13)24-12-23-15/h3-4,9-10H,1-2,7-8,12H2/b14-9+
InChIKeyUAKOPXDXBCCBFW-NTEUORMPSA-N
XLogP1.98
TPSA110.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
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'}

Analyze (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)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

3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(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
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
CID 2352846
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide (CID 2426251) is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide is N#CCCN(CCC#N)C(=O)/C(C#N)=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide?
The InChIKey is UAKOPXDXBCCBFW-NTEUORMPSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-5-1-7-21(8-2-6-19)17(22)14(11-20)9-13-3-4-15-16(10-13)24-12-23-15/h3-4,9-10H,1-2,7-8,12H2/b14-9+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide has a molecular weight of 322.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-bis(2-cyanoethyl)prop-2-enamide is sourced from PubChem (CID 2426251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).