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

C17H21NO2 — CID 6979569

IUPAC(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21NO2/c1-20-16-5-3-2-4-13(16)8-9-17(19)18-15-11-12-6-7-14(15)10-12/h2-5,8-9,12,14-15H,6-7,10-11H2,1H3,(H,18,19)/b9-8+/t12-,14-,15+/m0/s1
InChIKeyIUCYEJNDNFFCOF-FVFDXKESSA-N
MW271.36 g/mol
LogP3.01
Rot. Bonds4

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

(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 6979569) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID6979569
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21NO2/c1-20-16-5-3-2-4-13(16)8-9-17(19)18-15-11-12-6-7-14(15)10-12/h2-5,8-9,12,14-15H,6-7,10-11H2,1H3,(H,18,19)/b9-8+/t12-,14-,15+/m0/s1
InChIKeyIUCYEJNDNFFCOF-FVFDXKESSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
(E)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6952792
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxyphenoxy)acetamide
CID 124923600
N-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenoxy)acetamide
CID 3968254
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
CID 124833892
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 8004597
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide
CID 7404844
(E)-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 42906533
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 6979569) is (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)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-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IUCYEJNDNFFCOF-FVFDXKESSA-N. The full InChI is InChI=1S/C17H21NO2/c1-20-16-5-3-2-4-13(16)8-9-17(19)18-15-11-12-6-7-14(15)10-12/h2-5,8-9,12,14-15H,6-7,10-11H2,1H3,(H,18,19)/b9-8+/t12-,14-,15+/m0/s1.
What are the key properties of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6979569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).