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

C18H27NO — CID 172759302

IUPACN-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide
SMILESCCCCNC(=O)C12C3C=CC(C3)C1C1CC2CC1C
InChIInChI=1S/C18H27NO/c1-3-4-7-19-17(20)18-13-6-5-12(9-13)16(18)15-10-14(18)8-11(15)2/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyLLQVZBTZCBLSFU-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.39
Rot. Bonds4

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

N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide (PubChem CID 172759302) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide
PubChem CID172759302
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide
SMILESCCCCNC(=O)C12C3C=CC(C3)C1C1CC2CC1C
InChIInChI=1S/C18H27NO/c1-3-4-7-19-17(20)18-13-6-5-12(9-13)16(18)15-10-14(18)8-11(15)2/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyLLQVZBTZCBLSFU-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
The IUPAC name of N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide (CID 172759302) is N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide.
What is the SMILES notation for N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
The canonical SMILES for N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide is CCCCNC(=O)C12C3C=CC(C3)C1C1CC2CC1C.
What is the InChIKey of N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
The InChIKey is LLQVZBTZCBLSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-4-7-19-17(20)18-13-6-5-12(9-13)16(18)15-10-14(18)8-11(15)2/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,19,20).
What are the key properties of N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide?
N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide has a molecular weight of 273.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-2-carboxamide is sourced from PubChem (CID 172759302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).