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

C21H27NO — CID 123537530

IUPACN-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2CCCC2)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C21H27NO/c1-2-18-14-12-17(11-10-16-6-3-4-7-16)13-15-20(18)21(23)22-19-8-5-9-19/h12-16,18-19H,2-9H2,1H3,(H,22,23)
InChIKeyKLGNFSAVQMMCQA-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.30
Rot. Bonds3

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

N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123537530) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123537530
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC NameN-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2CCCC2)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C21H27NO/c1-2-18-14-12-17(11-10-16-6-3-4-7-16)13-15-20(18)21(23)22-19-8-5-9-19/h12-16,18-19H,2-9H2,1H3,(H,22,23)
InChIKeyKLGNFSAVQMMCQA-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.30
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-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide (CID 123537530) is N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC(C#CC2CCCC2)=CC=C1C(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is KLGNFSAVQMMCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-18-14-12-17(11-10-16-6-3-4-7-16)13-15-20(18)21(23)22-19-8-5-9-19/h12-16,18-19H,2-9H2,1H3,(H,22,23).
What are the key properties of N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 4.30, 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-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123537530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).