2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide

C28H39NO — CID 123232693

IUPAC2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CC=CC=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)C)C(C)CC
InChIInChI=1S/C28H39NO/c1-9-21(4)26(27(30)29-22(5)28(6,7)8)20-18-23(10-2)17-19-25-16-14-12-13-15-24(25)11-3/h10,12-16,18,20-22,24H,2,9,11H2,1,3-8H3,(H,29,30)
InChIKeyKJWYABCVYAXVAL-UHFFFAOYSA-N
MW405.63 g/mol
LogP6.70
Rot. Bonds7

About 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide

2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide (PubChem CID 123232693) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide
PubChem CID123232693
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CC=CC=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)C)C(C)CC
InChIInChI=1S/C28H39NO/c1-9-21(4)26(27(30)29-22(5)28(6,7)8)20-18-23(10-2)17-19-25-16-14-12-13-15-24(25)11-3/h10,12-16,18,20-22,24H,2,9,11H2,1,3-8H3,(H,29,30)
InChIKeyKJWYABCVYAXVAL-UHFFFAOYSA-N
XLogP6.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide (CID 123232693) is 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide is C=CC(C#CC1=CC=CC=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)C)C(C)CC.
What is the InChIKey of 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide?
The InChIKey is KJWYABCVYAXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO/c1-9-21(4)26(27(30)29-22(5)28(6,7)8)20-18-23(10-2)17-19-25-16-14-12-13-15-24(25)11-3/h10,12-16,18,20-22,24H,2,9,11H2,1,3-8H3,(H,29,30).
What are the key properties of 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide?
2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide has a molecular weight of 405.63 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N-(3,3-dimethylbutan-2-yl)-5-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]hepta-2,4,6-trienamide is sourced from PubChem (CID 123232693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).