(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide

C16H21Cl2NO2 — CID 106252387

IUPAC(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C16H21Cl2NO2/c1-3-16(4-2,11-20)10-19-15(21)9-8-12-13(17)6-5-7-14(12)18/h5-9,20H,3-4,10-11H2,1-2H3,(H,19,21)/b9-8+
InChIKeySUIAZEBNFIJPMH-CMDGGOBGSA-N
MW330.25 g/mol
LogP3.92
Rot. Bonds7

About (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide

(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide (PubChem CID 106252387) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
PubChem CID106252387
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C16H21Cl2NO2/c1-3-16(4-2,11-20)10-19-15(21)9-8-12-13(17)6-5-7-14(12)18/h5-9,20H,3-4,10-11H2,1-2H3,(H,19,21)/b9-8+
InChIKeySUIAZEBNFIJPMH-CMDGGOBGSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945960
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046821
3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113957
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(furan-2-yl)prop-2-enamide
CID 103843523
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 103843405
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide (CID 106252387) is (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide is CCC(CC)(CO)CNC(=O)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The InChIKey is SUIAZEBNFIJPMH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-3-16(4-2,11-20)10-19-15(21)9-8-12-13(17)6-5-7-14(12)18/h5-9,20H,3-4,10-11H2,1-2H3,(H,19,21)/b9-8+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide has a molecular weight of 330.25 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide is sourced from PubChem (CID 106252387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).