2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide

C25H40N2O4 — CID 163056952

IUPAC2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide
SMILESC=CC1(C)CC=C2C(CCC3C2(C)CCC(OCC(=O)NC(=O)NCCO)C3(C)C)C1
InChIInChI=1S/C25H40N2O4/c1-6-24(4)11-9-18-17(15-24)7-8-19-23(2,3)20(10-12-25(18,19)5)31-16-21(29)27-22(30)26-13-14-28/h6,9,17,19-20,28H,1,7-8,10-16H2,2-5H3,(H2,26,27,29,30)
InChIKeyZEUUACHTASJXEP-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.95
Rot. Bonds6

About 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide

2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide (PubChem CID 163056952) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide
PubChem CID163056952
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide
SMILESC=CC1(C)CC=C2C(CCC3C2(C)CCC(OCC(=O)NC(=O)NCCO)C3(C)C)C1
InChIInChI=1S/C25H40N2O4/c1-6-24(4)11-9-18-17(15-24)7-8-19-23(2,3)20(10-12-25(18,19)5)31-16-21(29)27-22(30)26-13-14-28/h6,9,17,19-20,28H,1,7-8,10-16H2,2-5H3,(H2,26,27,29,30)
InChIKeyZEUUACHTASJXEP-UHFFFAOYSA-N
XLogP3.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide?
The IUPAC name of 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide (CID 163056952) is 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide is C=CC1(C)CC=C2C(CCC3C2(C)CCC(OCC(=O)NC(=O)NCCO)C3(C)C)C1.
What is the InChIKey of 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide?
The InChIKey is ZEUUACHTASJXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-6-24(4)11-9-18-17(15-24)7-8-19-23(2,3)20(10-12-25(18,19)5)31-16-21(29)27-22(30)26-13-14-28/h6,9,17,19-20,28H,1,7-8,10-16H2,2-5H3,(H2,26,27,29,30).
What are the key properties of 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide?
2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide has a molecular weight of 432.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide is sourced from PubChem (CID 163056952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).