N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide

C20H16N2O3 — CID 130203555

IUPACN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C20H16N2O3/c21-12-20(9-10-20)19(23)22-16-6-3-14(4-7-16)1-2-15-5-8-17-18(11-15)25-13-24-17/h1-8,11H,9-10,13H2,(H,22,23)/b2-1+
InChIKeyQEPGELLXMFDBQW-OWOJBTEDSA-N
MW332.36 g/mol
LogP3.83
Rot. Bonds4

About N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide

N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 130203555) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID130203555
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C20H16N2O3/c21-12-20(9-10-20)19(23)22-16-6-3-14(4-7-16)1-2-15-5-8-17-18(11-15)25-13-24-17/h1-8,11H,9-10,13H2,(H,22,23)/b2-1+
InChIKeyQEPGELLXMFDBQW-OWOJBTEDSA-N
XLogP3.83
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
CID 37352833
N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 4537265
(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
1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 12005357
1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920811
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 177382468
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
CID 146600036

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide (CID 130203555) is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide is N#CC1(C(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is QEPGELLXMFDBQW-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-12-20(9-10-20)19(23)22-16-6-3-14(4-7-16)1-2-15-5-8-17-18(11-15)25-13-24-17/h1-8,11H,9-10,13H2,(H,22,23)/b2-1+.
What are the key properties of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide?
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 130203555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).