(E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide

C20H22N2O3 — CID 31826481

IUPAC(E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)/C=C/c3cccnc3)c2O1
InChIInChI=1S/C20H22N2O3/c1-20(2)13-16-6-3-7-17(19(16)25-20)24-12-11-22-18(23)9-8-15-5-4-10-21-14-15/h3-10,14H,11-13H2,1-2H3,(H,22,23)/b9-8+
InChIKeyXVXUXVSIGIAJOJ-CMDGGOBGSA-N
MW338.41 g/mol
LogP3.00
Rot. Bonds6

About (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 31826481) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID31826481
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)/C=C/c3cccnc3)c2O1
InChIInChI=1S/C20H22N2O3/c1-20(2)13-16-6-3-7-17(19(16)25-20)24-12-11-22-18(23)9-8-15-5-4-10-21-14-15/h3-10,14H,11-13H2,1-2H3,(H,22,23)/b9-8+
InChIKeyXVXUXVSIGIAJOJ-CMDGGOBGSA-N
XLogP3.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 31826481) is (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide is CC1(C)Cc2cccc(OCCNC(=O)/C=C/c3cccnc3)c2O1.
What is the InChIKey of (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is XVXUXVSIGIAJOJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2)13-16-6-3-7-17(19(16)25-20)24-12-11-22-18(23)9-8-15-5-4-10-21-14-15/h3-10,14H,11-13H2,1-2H3,(H,22,23)/b9-8+.
What are the key properties of (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 338.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 31826481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).