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

C16H18ClNO — CID 7404844

IUPAC(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H18ClNO/c17-14-6-2-11(3-7-14)4-8-16(19)18-15-10-12-1-5-13(15)9-12/h2-4,6-8,12-13,15H,1,5,9-10H2,(H,18,19)/b8-4+/t12-,13-,15+/m0/s1
InChIKeyIZDKSFJXJNRJJR-DZHMOHBCSA-N
MW275.78 g/mol
LogP3.66
Rot. Bonds3

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

(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 7404844) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID7404844
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H18ClNO/c17-14-6-2-11(3-7-14)4-8-16(19)18-15-10-12-1-5-13(15)9-12/h2-4,6-8,12-13,15H,1,5,9-10H2,(H,18,19)/b8-4+/t12-,13-,15+/m0/s1
InChIKeyIZDKSFJXJNRJJR-DZHMOHBCSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
CID 124833892
(E)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6952792
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 6952618
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 23350355
(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6073142
(E)-3-(4-chlorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798353
(E)-3-(4-chlorophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 14967663
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-(3-phenylprop-2-enoylamino)propanamide
CID 4685068
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6979569
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)acetamide
CID 18555875
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23328186
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7030042

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide (CID 7404844) is (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is IZDKSFJXJNRJJR-DZHMOHBCSA-N. The full InChI is InChI=1S/C16H18ClNO/c17-14-6-2-11(3-7-14)4-8-16(19)18-15-10-12-1-5-13(15)9-12/h2-4,6-8,12-13,15H,1,5,9-10H2,(H,18,19)/b8-4+/t12-,13-,15+/m0/s1.
What are the key properties of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 275.78 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 7404844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).