(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide

C18H13BrN2O3 — CID 17280259

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13BrN2O3/c19-15-4-1-12(2-5-15)7-14(9-20)18(22)21-10-13-3-6-16-17(8-13)24-11-23-16/h1-8H,10-11H2,(H,21,22)/b14-7+
InChIKeyDSLWZUQSHRIAIH-VGOFMYFVSA-N
MW385.22 g/mol
LogP3.40
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide (PubChem CID 17280259) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
PubChem CID17280259
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13BrN2O3/c19-15-4-1-12(2-5-15)7-14(9-20)18(22)21-10-13-3-6-16-17(8-13)24-11-23-16/h1-8H,10-11H2,(H,21,22)/b14-7+
InChIKeyDSLWZUQSHRIAIH-VGOFMYFVSA-N
XLogP3.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.40
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'}

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 17383158
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
CID 51138298
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
CID 143111807
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126199326
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide (CID 17280259) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide?
The InChIKey is DSLWZUQSHRIAIH-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c19-15-4-1-12(2-5-15)7-14(9-20)18(22)21-10-13-3-6-16-17(8-13)24-11-23-16/h1-8H,10-11H2,(H,21,22)/b14-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide has a molecular weight of 385.22 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 17280259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).