N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H22N2O3 — CID 4786484

IUPACN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C18H22N2O3/c1-20(18(22)16-9-12-6-7-13(16)8-12)11-17(21)19-14-4-3-5-15(10-14)23-2/h3-7,10,12-13,16H,8-9,11H2,1-2H3,(H,19,21)
InChIKeyRXBPENPWWFCZRN-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.30
Rot. Bonds5

About N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 4786484) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID4786484
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C18H22N2O3/c1-20(18(22)16-9-12-6-7-13(16)8-12)11-17(21)19-14-4-3-5-15(10-14)23-2/h3-7,10,12-13,16H,8-9,11H2,1-2H3,(H,19,21)
InChIKeyRXBPENPWWFCZRN-UHFFFAOYSA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 4786484) is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cccc(NC(=O)CN(C)C(=O)C2CC3C=CC2C3)c1.
What is the InChIKey of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RXBPENPWWFCZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20(18(22)16-9-12-6-7-13(16)8-12)11-17(21)19-14-4-3-5-15(10-14)23-2/h3-7,10,12-13,16H,8-9,11H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 4786484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).