4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide

C20H24N2O — CID 123997250

IUPAC4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CCCCC#N)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C20H24N2O/c1-2-17-13-11-16(8-5-3-4-6-15-21)12-14-19(17)20(23)22-18-9-7-10-18/h11-14,17-18H,2-4,6-7,9-10H2,1H3,(H,22,23)
InChIKeyFBZNQGOHGONIJR-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.80
Rot. Bonds5

About 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide

4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123997250) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123997250
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CCCCC#N)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C20H24N2O/c1-2-17-13-11-16(8-5-3-4-6-15-21)12-14-19(17)20(23)22-18-9-7-10-18/h11-14,17-18H,2-4,6-7,9-10H2,1H3,(H,22,23)
InChIKeyFBZNQGOHGONIJR-UHFFFAOYSA-N
XLogP3.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide (CID 123997250) is 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC(C#CCCCC#N)=CC=C1C(=O)NC1CCC1.
What is the InChIKey of 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is FBZNQGOHGONIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-2-17-13-11-16(8-5-3-4-6-15-21)12-14-19(17)20(23)22-18-9-7-10-18/h11-14,17-18H,2-4,6-7,9-10H2,1H3,(H,22,23).
What are the key properties of 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide?
4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyanopent-1-ynyl)-N-cyclobutyl-7-ethylcyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123997250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).