2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide

C21H31NO2 — CID 123547451

IUPAC2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1CC1)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C21H31NO2/c1-7-15(3)19(20(23)22-16(4)21(5,6)24)14-13-17(8-2)9-10-18-11-12-18/h8,13-16,18,24H,2,7,11-12H2,1,3-6H3,(H,22,23)
InChIKeyMPGIMGWZLOYEDI-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.76
Rot. Bonds7

About 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide

2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (PubChem CID 123547451) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
PubChem CID123547451
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1CC1)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C21H31NO2/c1-7-15(3)19(20(23)22-16(4)21(5,6)24)14-13-17(8-2)9-10-18-11-12-18/h8,13-16,18,24H,2,7,11-12H2,1,3-6H3,(H,22,23)
InChIKeyMPGIMGWZLOYEDI-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (CID 123547451) is 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is C=CC(C#CC1CC1)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC.
What is the InChIKey of 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The InChIKey is MPGIMGWZLOYEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-7-15(3)19(20(23)22-16(4)21(5,6)24)14-13-17(8-2)9-10-18-11-12-18/h8,13-16,18,24H,2,7,11-12H2,1,3-6H3,(H,22,23).
What are the key properties of 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide has a molecular weight of 329.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-(2-cyclopropylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is sourced from PubChem (CID 123547451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).