3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

C21H19ClN2O3 — CID 3650917

IUPAC3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)C(C#N)=Cc2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C21H19ClN2O3/c1-3-14-4-6-15(7-5-14)13(2)24-21(25)17(11-23)8-16-9-19-20(10-18(16)22)27-12-26-19/h4-10,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyKIXVUARLPBWABG-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.42
Rot. Bonds5

About 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (PubChem CID 3650917) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
PubChem CID3650917
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)C(C#N)=Cc2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C21H19ClN2O3/c1-3-14-4-6-15(7-5-14)13(2)24-21(25)17(11-23)8-16-9-19-20(10-18(16)22)27-12-26-19/h4-10,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyKIXVUARLPBWABG-UHFFFAOYSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.42
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

(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848421
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 43025648
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 21207038
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (CID 3650917) is 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is CCc1ccc(C(C)NC(=O)C(C#N)=Cc2cc3c(cc2Cl)OCO3)cc1.
What is the InChIKey of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The InChIKey is KIXVUARLPBWABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-3-14-4-6-15(7-5-14)13(2)24-21(25)17(11-23)8-16-9-19-20(10-18(16)22)27-12-26-19/h4-10,13H,3,12H2,1-2H3,(H,24,25).
What are the key properties of 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide has a molecular weight of 382.85 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 3650917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).