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

C17H21NO — CID 124833892

IUPAC(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H21NO/c1-12-2-4-13(5-3-12)7-9-17(19)18-16-11-14-6-8-15(16)10-14/h2-5,7,9,14-16H,6,8,10-11H2,1H3,(H,18,19)/b9-7+/t14-,15-,16+/m0/s1
InChIKeyBHQKYVJGPSDPQH-XWWYUNMISA-N
MW255.36 g/mol
LogP3.31
Rot. Bonds3

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

(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 124833892) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID124833892
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H21NO/c1-12-2-4-13(5-3-12)7-9-17(19)18-16-11-14-6-8-15(16)10-14/h2-5,7,9,14-16H,6,8,10-11H2,1H3,(H,18,19)/b9-7+/t14-,15-,16+/m0/s1
InChIKeyBHQKYVJGPSDPQH-XWWYUNMISA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.31
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-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-chlorophenyl)prop-2-enamide
CID 7404844
(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-[2-(hydroxymethyl)cyclopentyl]-3-(4-methylphenyl)prop-2-enamide
CID 103751562
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6979569
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)propanamide
CID 41454328
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-(3-phenylprop-2-enoylamino)propanamide
CID 4685068
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2896571
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-N-(3,3-dimethylcyclopentyl)-3-(4-methylphenyl)prop-2-enamide
CID 114550368

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide (CID 124833892) is (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is BHQKYVJGPSDPQH-XWWYUNMISA-N. The full InChI is InChI=1S/C17H21NO/c1-12-2-4-13(5-3-12)7-9-17(19)18-16-11-14-6-8-15(16)10-14/h2-5,7,9,14-16H,6,8,10-11H2,1H3,(H,18,19)/b9-7+/t14-,15-,16+/m0/s1.
What are the key properties of (E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 255.36 g/mol, XLogP of 3.31, 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-methylphenyl)prop-2-enamide is sourced from PubChem (CID 124833892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).