(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide

C18H18N2O4 — CID 33319684

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCC(=O)NCc1ccco1
InChIInChI=1S/C18H18N2O4/c21-17(20-12-18(22)19-11-15-2-1-8-23-15)6-4-13-3-5-16-14(10-13)7-9-24-16/h1-6,8,10H,7,9,11-12H2,(H,19,22)(H,20,21)/b6-4+
InChIKeyFAOGBEGMOJFPSM-GQCTYLIASA-N
MW326.35 g/mol
LogP1.66
Rot. Bonds6

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 33319684) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
PubChem CID33319684
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCC(=O)NCc1ccco1
InChIInChI=1S/C18H18N2O4/c21-17(20-12-18(22)19-11-15-2-1-8-23-15)6-4-13-3-5-16-14(10-13)7-9-24-16/h1-6,8,10H,7,9,11-12H2,(H,19,22)(H,20,21)/b6-4+
InChIKeyFAOGBEGMOJFPSM-GQCTYLIASA-N
XLogP1.66
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.66
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

methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 34240809
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]prop-2-enamide
CID 51336080
N-[2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 38206239
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 17463565
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51298671
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
(E)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 9080643
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022025

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide (CID 33319684) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)NCC(=O)NCc1ccco1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is FAOGBEGMOJFPSM-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(20-12-18(22)19-11-15-2-1-8-23-15)6-4-13-3-5-16-14(10-13)7-9-24-16/h1-6,8,10H,7,9,11-12H2,(H,19,22)(H,20,21)/b6-4+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 326.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 33319684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).