(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide

C20H27NO — CID 124545766

IUPAC(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27NO/c1-3-15-4-6-16(7-5-15)9-11-20(22)21-14(2)19-13-17-8-10-18(19)12-17/h4-7,9,11,14,17-19H,3,8,10,12-13H2,1-2H3,(H,21,22)/b11-9+/t14-,17-,18-,19-/m0/s1
InChIKeyACRRDIXUKNFNQM-ZEPQTOAZSA-N
MW297.44 g/mol
LogP4.20
Rot. Bonds5

About (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide

(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide (PubChem CID 124545766) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
PubChem CID124545766
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27NO/c1-3-15-4-6-16(7-5-15)9-11-20(22)21-14(2)19-13-17-8-10-18(19)12-17/h4-7,9,11,14,17-19H,3,8,10,12-13H2,1-2H3,(H,21,22)/b11-9+/t14-,17-,18-,19-/m0/s1
InChIKeyACRRDIXUKNFNQM-ZEPQTOAZSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 98476444
(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
CID 98510446
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
(E)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 129377387
(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
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 76859809
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide (CID 124545766) is (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide is CCc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide?
The InChIKey is ACRRDIXUKNFNQM-ZEPQTOAZSA-N. The full InChI is InChI=1S/C20H27NO/c1-3-15-4-6-16(7-5-15)9-11-20(22)21-14(2)19-13-17-8-10-18(19)12-17/h4-7,9,11,14,17-19H,3,8,10,12-13H2,1-2H3,(H,21,22)/b11-9+/t14-,17-,18-,19-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide?
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide has a molecular weight of 297.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 124545766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).