(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C17H22F2N2O4 — CID 18086806

IUPAC(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(=O)NC(C)(C)C)c1OC(F)F
InChIInChI=1S/C17H22F2N2O4/c1-17(2,3)21-14(23)10-20-13(22)9-8-11-6-5-7-12(24-4)15(11)25-16(18)19/h5-9,16H,10H2,1-4H3,(H,20,22)(H,21,23)/b9-8+
InChIKeyMTCZOURSLDLDBP-CMDGGOBGSA-N
MW356.37 g/mol
LogP2.34
Rot. Bonds7

About (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 18086806) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID18086806
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(=O)NC(C)(C)C)c1OC(F)F
InChIInChI=1S/C17H22F2N2O4/c1-17(2,3)21-14(23)10-20-13(22)9-8-11-6-5-7-12(24-4)15(11)25-16(18)19/h5-9,16H,10H2,1-4H3,(H,20,22)(H,21,23)/b9-8+
InChIKeyMTCZOURSLDLDBP-CMDGGOBGSA-N
XLogP2.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9211014
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78811558
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 31368150
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N'-[2-(2-methylphenoxy)acetyl]prop-2-enehydrazide
CID 9320640
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980532
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 18086806) is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCC(=O)NC(C)(C)C)c1OC(F)F.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is MTCZOURSLDLDBP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-17(2,3)21-14(23)10-20-13(22)9-8-11-6-5-7-12(24-4)15(11)25-16(18)19/h5-9,16H,10H2,1-4H3,(H,20,22)(H,21,23)/b9-8+.
What are the key properties of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 356.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 18086806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).