(E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide

C19H19N3O2 — CID 51250724

IUPAC(E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C19H19N3O2/c1-2-17-16(15-7-3-4-8-18(15)24-17)9-10-19(23)22(13-5-11-20)14-6-12-21/h3-4,7-10H,2,5-6,13-14H2,1H3/b10-9+
InChIKeyBGRRIWFGMXDFOQ-MDZDMXLPSA-N
MW321.38 g/mol
LogP3.66
Rot. Bonds7

About (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide

(E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide (PubChem CID 51250724) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
PubChem CID51250724
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C19H19N3O2/c1-2-17-16(15-7-3-4-8-18(15)24-17)9-10-19(23)22(13-5-11-20)14-6-12-21/h3-4,7-10H,2,5-6,13-14H2,1H3/b10-9+
InChIKeyBGRRIWFGMXDFOQ-MDZDMXLPSA-N
XLogP3.66
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide?
The IUPAC name of (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide (CID 51250724) is (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide is CCc1oc2ccccc2c1/C=C/C(=O)N(CCC#N)CCC#N.
What is the InChIKey of (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide?
The InChIKey is BGRRIWFGMXDFOQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-2-17-16(15-7-3-4-8-18(15)24-17)9-10-19(23)22(13-5-11-20)14-6-12-21/h3-4,7-10H,2,5-6,13-14H2,1H3/b10-9+.
What are the key properties of (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide?
(E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(2-cyanoethyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide is sourced from PubChem (CID 51250724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).