N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide

C19H25NO2 — CID 123203978

IUPACN-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC(C)(C)O)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C19H25NO2/c1-4-15-10-8-14(12-13-19(2,3)22)9-11-17(15)18(21)20-16-6-5-7-16/h8-11,15-16,22H,4-7H2,1-3H3,(H,20,21)
InChIKeyFDJYXFGEZYIFNH-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.88
Rot. Bonds3

About N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide

N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123203978) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123203978
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC NameN-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC(C)(C)O)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C19H25NO2/c1-4-15-10-8-14(12-13-19(2,3)22)9-11-17(15)18(21)20-16-6-5-7-16/h8-11,15-16,22H,4-7H2,1-3H3,(H,20,21)
InChIKeyFDJYXFGEZYIFNH-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide (CID 123203978) is N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC(C#CC(C)(C)O)=CC=C1C(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is FDJYXFGEZYIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-15-10-8-14(12-13-19(2,3)22)9-11-17(15)18(21)20-16-6-5-7-16/h8-11,15-16,22H,4-7H2,1-3H3,(H,20,21).
What are the key properties of N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide?
N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 299.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123203978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).