3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide

C15H15N3O2 — CID 77022025

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCO2)NCc1ncc[nH]1
InChIInChI=1S/C15H15N3O2/c19-15(18-10-14-16-6-7-17-14)4-2-11-1-3-13-12(9-11)5-8-20-13/h1-4,6-7,9H,5,8,10H2,(H,16,17)(H,18,19)
InChIKeyTXJJJWGOFYIZCF-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.67
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide (PubChem CID 77022025) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
PubChem CID77022025
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCO2)NCc1ncc[nH]1
InChIInChI=1S/C15H15N3O2/c19-15(18-10-14-16-6-7-17-14)4-2-11-1-3-13-12(9-11)5-8-20-13/h1-4,6-7,9H,5,8,10H2,(H,16,17)(H,18,19)
InChIKeyTXJJJWGOFYIZCF-UHFFFAOYSA-N
XLogP1.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649595
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 126807386
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649605
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethoxyphenyl)methyl]prop-2-enamide
CID 60566015
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
3-(3,5-dichlorophenyl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022393
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(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-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 122141489
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617872

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide (CID 77022025) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc2c(c1)CCO2)NCc1ncc[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
The InChIKey is TXJJJWGOFYIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-15(18-10-14-16-6-7-17-14)4-2-11-1-3-13-12(9-11)5-8-20-13/h1-4,6-7,9H,5,8,10H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide has a molecular weight of 269.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 77022025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).