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

C18H15NO3 — CID 146600047

IUPACN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO3/c1-2-18(20)19-15-8-5-13(6-9-15)3-4-14-7-10-16-17(11-14)22-12-21-16/h2-11H,1,12H2,(H,19,20)/b4-3+
InChIKeyLLQGQFJRVDZRPY-ONEGZZNKSA-N
MW293.32 g/mol
LogP3.71
Rot. Bonds4

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

N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide (PubChem CID 146600047) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
PubChem CID146600047
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO3/c1-2-18(20)19-15-8-5-13(6-9-15)3-4-14-7-10-16-17(11-14)22-12-21-16/h2-11H,1,12H2,(H,19,20)/b4-3+
InChIKeyLLQGQFJRVDZRPY-ONEGZZNKSA-N
XLogP3.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 130203555
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
CID 53302610
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 177382468
5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
CID 146600036
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide (CID 146600047) is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide?
The InChIKey is LLQGQFJRVDZRPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-18(20)19-15-8-5-13(6-9-15)3-4-14-7-10-16-17(11-14)22-12-21-16/h2-11H,1,12H2,(H,19,20)/b4-3+.
What are the key properties of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide?
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 293.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146600047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).