3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide

C18H16ClNO3 — CID 896900

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-15-3-1-2-13(10-15)8-9-20-18(21)7-5-14-4-6-16-17(11-14)23-12-22-16/h1-7,10-11H,8-9,12H2,(H,20,21)
InChIKeyXBRITPYICHULRH-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.44
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide (PubChem CID 896900) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
PubChem CID896900
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-15-3-1-2-13(10-15)8-9-20-18(21)7-5-14-4-6-16-17(11-14)23-12-22-16/h1-7,10-11H,8-9,12H2,(H,20,21)
InChIKeyXBRITPYICHULRH-UHFFFAOYSA-N
XLogP3.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594339
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 2914040
(E)-N-[2-(3-chlorophenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 34406222
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7761215
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide (CID 896900) is 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)NCCc1cccc(Cl)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide?
The InChIKey is XBRITPYICHULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-15-3-1-2-13(10-15)8-9-20-18(21)7-5-14-4-6-16-17(11-14)23-12-22-16/h1-7,10-11H,8-9,12H2,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide has a molecular weight of 329.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 896900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).