N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide

C21H27NO2 — CID 123225561

IUPACN-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2(O)CCCC2)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C21H27NO2/c1-2-17-10-8-16(12-15-21(24)13-3-4-14-21)9-11-19(17)20(23)22-18-6-5-7-18/h8-11,17-18,24H,2-7,13-14H2,1H3,(H,22,23)
InChIKeyUGAIVALZJKZNAA-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.41
Rot. Bonds3

About N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide

N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123225561) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123225561
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2(O)CCCC2)=CC=C1C(=O)NC1CCC1
InChIInChI=1S/C21H27NO2/c1-2-17-10-8-16(12-15-21(24)13-3-4-14-21)9-11-19(17)20(23)22-18-6-5-7-18/h8-11,17-18,24H,2-7,13-14H2,1H3,(H,22,23)
InChIKeyUGAIVALZJKZNAA-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
CID 123573036
7-ethyl-4-(6-fluoro-3-propylocta-3,5,7-trien-1-ynyl)-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
CID 123681537
5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
CID 123735753
2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
CID 123948262
2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
CID 123176911
4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
CID 123203235
N-cyclobutyl-7-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)cyclohepta-1,3,5-triene-1-carboxamide
CID 123203978
N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide
CID 123502053
N-cyclobutyl-4-(2-cyclopentylethynyl)-7-ethylcyclohepta-1,3,5-triene-1-carboxamide
CID 123537530
2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
CID 123547451
5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
CID 123613548
7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
CID 123916663

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide (CID 123225561) is N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC(C#CC2(O)CCCC2)=CC=C1C(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is UGAIVALZJKZNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-17-10-8-16(12-15-21(24)13-3-4-14-21)9-11-19(17)20(23)22-18-6-5-7-18/h8-11,17-18,24H,2-7,13-14H2,1H3,(H,22,23).
What are the key properties of N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
N-cyclobutyl-7-ethyl-4-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 3.41, 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-[2-(1-hydroxycyclopentyl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123225561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).