N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide

C18H23NO — CID 172832279

IUPACN-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide
SMILESCCCCc1cccc(NC(=O)C23C=CC(CC2)C3)c1
InChIInChI=1S/C18H23NO/c1-2-3-5-14-6-4-7-16(12-14)19-17(20)18-10-8-15(13-18)9-11-18/h4,6-8,10,12,15H,2-3,5,9,11,13H2,1H3,(H,19,20)
InChIKeyVRBNLJSMXNYOFP-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.32
Rot. Bonds5

About N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide

N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide (PubChem CID 172832279) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide
PubChem CID172832279
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC NameN-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide
SMILESCCCCc1cccc(NC(=O)C23C=CC(CC2)C3)c1
InChIInChI=1S/C18H23NO/c1-2-3-5-14-6-4-7-16(12-14)19-17(20)18-10-8-15(13-18)9-11-18/h4,6-8,10,12,15H,2-3,5,9,11,13H2,1H3,(H,19,20)
InChIKeyVRBNLJSMXNYOFP-UHFFFAOYSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide?
The IUPAC name of N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide (CID 172832279) is N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide.
What is the SMILES notation for N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide?
The canonical SMILES for N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide is CCCCc1cccc(NC(=O)C23C=CC(CC2)C3)c1.
What is the InChIKey of N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide?
The InChIKey is VRBNLJSMXNYOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-3-5-14-6-4-7-16(12-14)19-17(20)18-10-8-15(13-18)9-11-18/h4,6-8,10,12,15H,2-3,5,9,11,13H2,1H3,(H,19,20).
What are the key properties of N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide?
N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide has a molecular weight of 269.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylphenyl)bicyclo[2.2.1]hept-2-ene-1-carboxamide is sourced from PubChem (CID 172832279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).