(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide

C21H23NO3 — CID 108805815

IUPAC(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1coc2ccccc2c1=O)C1CC2CCC1C2
InChIInChI=1S/C21H23NO3/c1-13(18-11-14-6-7-15(18)10-14)22-20(23)9-8-16-12-25-19-5-3-2-4-17(19)21(16)24/h2-5,8-9,12-15,18H,6-7,10-11H2,1H3,(H,22,23)/b9-8+
InChIKeyKYLQHERITYICMK-CMDGGOBGSA-N
MW337.42 g/mol
LogP3.75
Rot. Bonds4

About (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108805815) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108805815
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1coc2ccccc2c1=O)C1CC2CCC1C2
InChIInChI=1S/C21H23NO3/c1-13(18-11-14-6-7-15(18)10-14)22-20(23)9-8-16-12-25-19-5-3-2-4-17(19)21(16)24/h2-5,8-9,12-15,18H,6-7,10-11H2,1H3,(H,22,23)/b9-8+
InChIKeyKYLQHERITYICMK-CMDGGOBGSA-N
XLogP3.75
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
CID 98510446
N-(1-benzofuran-3-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 80701361
(Z)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 129449607
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 98705842
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 76859809
(E)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768103
(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768104
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124545766
(Z)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 98476444
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 98285207
2-(1,2-benzoxazol-3-yl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98513197
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108805815) is (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide is CC(NC(=O)/C=C/c1coc2ccccc2c1=O)C1CC2CCC1C2.
What is the InChIKey of (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is KYLQHERITYICMK-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(18-11-14-6-7-15(18)10-14)22-20(23)9-8-16-12-25-19-5-3-2-4-17(19)21(16)24/h2-5,8-9,12-15,18H,6-7,10-11H2,1H3,(H,22,23)/b9-8+.
What are the key properties of (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 337.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108805815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).