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

C17H18N2O3 — CID 5105175

IUPAC3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#CC(=Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C17H18N2O3/c18-10-13(17(20)19-14-4-2-1-3-5-14)8-12-6-7-15-16(9-12)22-11-21-15/h6-9,14H,1-5,11H2,(H,19,20)
InChIKeyCHRXUNZMXQZKBM-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.77
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 5105175) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID5105175
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#CC(=Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C17H18N2O3/c18-10-13(17(20)19-14-4-2-1-3-5-14)8-12-6-7-15-16(9-12)22-11-21-15/h6-9,14H,1-5,11H2,(H,19,20)
InChIKeyCHRXUNZMXQZKBM-UHFFFAOYSA-N
XLogP2.77
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
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'}

Analyze 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-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

(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 21207038
(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
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 126828642
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide (CID 5105175) is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide is N#CC(=Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is CHRXUNZMXQZKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-10-13(17(20)19-14-4-2-1-3-5-14)8-12-6-7-15-16(9-12)22-11-21-15/h6-9,14H,1-5,11H2,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 298.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 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-cyclohexylprop-2-enamide is sourced from PubChem (CID 5105175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).