9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide

C19H29NO — CID 172682534

IUPAC9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide
SMILESCCCCC1CC2CC1C1C3C=CC(C3)C21C(=O)NCC
InChIInChI=1S/C19H29NO/c1-3-5-6-12-9-15-11-16(12)17-13-7-8-14(10-13)19(15,17)18(21)20-4-2/h7-8,12-17H,3-6,9-11H2,1-2H3,(H,20,21)
InChIKeyAPFGTJHJRAPYSP-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.78
Rot. Bonds5

About 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide

9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide (PubChem CID 172682534) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide.

Molecular Properties

Compound Name9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide
PubChem CID172682534
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide
SMILESCCCCC1CC2CC1C1C3C=CC(C3)C21C(=O)NCC
InChIInChI=1S/C19H29NO/c1-3-5-6-12-9-15-11-16(12)17-13-7-8-14(10-13)19(15,17)18(21)20-4-2/h7-8,12-17H,3-6,9-11H2,1-2H3,(H,20,21)
InChIKeyAPFGTJHJRAPYSP-UHFFFAOYSA-N
XLogP3.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
The IUPAC name of 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide (CID 172682534) is 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide.
What is the SMILES notation for 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
The canonical SMILES for 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide is CCCCC1CC2CC1C1C3C=CC(C3)C21C(=O)NCC.
What is the InChIKey of 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
The InChIKey is APFGTJHJRAPYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-3-5-6-12-9-15-11-16(12)17-13-7-8-14(10-13)19(15,17)18(21)20-4-2/h7-8,12-17H,3-6,9-11H2,1-2H3,(H,20,21).
What are the key properties of 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide has a molecular weight of 287.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-N-ethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide is sourced from PubChem (CID 172682534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).