N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide

C20H29NO — CID 58186037

IUPACN-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide
SMILESC=CC(=O)NC1(C2CC3CCC2C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO/c1-2-19(22)21-20(18-11-12-3-4-15(18)6-12)16-7-13-5-14(9-16)10-17(20)8-13/h2,12-18H,1,3-11H2,(H,21,22)
InChIKeyQDNDEPLEWLKUKY-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.92
Rot. Bonds3

About N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide

N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide (PubChem CID 58186037) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide
PubChem CID58186037
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC NameN-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide
SMILESC=CC(=O)NC1(C2CC3CCC2C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO/c1-2-19(22)21-20(18-11-12-3-4-15(18)6-12)16-7-13-5-14(9-16)10-17(20)8-13/h2,12-18H,1,3-11H2,(H,21,22)
InChIKeyQDNDEPLEWLKUKY-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide (CID 58186037) is N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide is C=CC(=O)NC1(C2CC3CCC2C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide?
The InChIKey is QDNDEPLEWLKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-2-19(22)21-20(18-11-12-3-4-15(18)6-12)16-7-13-5-14(9-16)10-17(20)8-13/h2,12-18H,1,3-11H2,(H,21,22).
What are the key properties of N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide?
N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide has a molecular weight of 299.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]prop-2-enamide is sourced from PubChem (CID 58186037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).