2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide

C20H27NO — CID 123842631

IUPAC2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1CC1)=CC=C(C(=O)NC1CCC1)C(C)CC
InChIInChI=1S/C20H27NO/c1-4-15(3)19(20(22)21-18-7-6-8-18)14-13-16(5-2)9-10-17-11-12-17/h5,13-15,17-18H,2,4,6-8,11-12H2,1,3H3,(H,21,22)
InChIKeyUXCCXEKIZJCLJN-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.15
Rot. Bonds6

About 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide

2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide (PubChem CID 123842631) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide
PubChem CID123842631
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1CC1)=CC=C(C(=O)NC1CCC1)C(C)CC
InChIInChI=1S/C20H27NO/c1-4-15(3)19(20(22)21-18-7-6-8-18)14-13-16(5-2)9-10-17-11-12-17/h5,13-15,17-18H,2,4,6-8,11-12H2,1,3H3,(H,21,22)
InChIKeyUXCCXEKIZJCLJN-UHFFFAOYSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide (CID 123842631) is 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide is C=CC(C#CC1CC1)=CC=C(C(=O)NC1CCC1)C(C)CC.
What is the InChIKey of 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide?
The InChIKey is UXCCXEKIZJCLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-4-15(3)19(20(22)21-18-7-6-8-18)14-13-16(5-2)9-10-17-11-12-17/h5,13-15,17-18H,2,4,6-8,11-12H2,1,3H3,(H,21,22).
What are the key properties of 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide?
2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide has a molecular weight of 297.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N-cyclobutyl-5-(2-cyclopropylethynyl)hepta-2,4,6-trienamide is sourced from PubChem (CID 123842631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).