N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide

C19H23NO — CID 123634737

IUPACN-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2CC2)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C19H23NO/c1-2-16-12-10-15(9-8-14-6-7-14)11-13-18(16)19(21)20-17-4-3-5-17/h10-14,16-17H,2-7H2,1H3,(H,20,21)
InChIKeyXBSUOLUOMAPLIQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.52
Rot. Bonds3

About N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide

N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123634737) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123634737
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC NameN-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2CC2)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C19H23NO/c1-2-16-12-10-15(9-8-14-6-7-14)11-13-18(16)19(21)20-17-4-3-5-17/h10-14,16-17H,2-7H2,1H3,(H,20,21)
InChIKeyXBSUOLUOMAPLIQ-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide (CID 123634737) is N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC(C#CC2CC2)=CC=C1C(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is XBSUOLUOMAPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-2-16-12-10-15(9-8-14-6-7-14)11-13-18(16)19(21)20-17-4-3-5-17/h10-14,16-17H,2-7H2,1H3,(H,20,21).
What are the key properties of N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 281.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-(2-cyclopropylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123634737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).