N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C28H44N4O4 — CID 145261987

About N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 145261987) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• PubChem CID: 145261987
• Molecular Formula: C28H44N4O4
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.34
• IUPAC Name: N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• SMILES: CC.CC.CC(NC=O)c1ccc(C#N)cc1.Cc1cc(C(C(=O)N2CC(O)CC2C)C(C)C)on1
• InChI: InChI=1S/C14H22N2O3.C10H10N2O.2C2H6/c1-8(2)13(12-5-9(3)15-19-12)14(18)16-7-11(17)6-10(16)4;1-8(12-7-13)10-4-2-9(6-11)3-5-10;2*1-2/h5,8,10-11,13,17H,6-7H2,1-4H3;2-5,7-8H,1H3,(H,12,13);2*1-2H3
• InChIKey: NGRPRNDKVPDKTH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 119.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The IUPAC name of N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 145261987) is N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is CC.CC.CC(NC=O)c1ccc(C#N)cc1.Cc1cc(C(C(=O)N2CC(O)CC2C)C(C)C)on1.

What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The InChIKey is NGRPRNDKVPDKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.C10H10N2O.2C2H6/c1-8(2)13(12-5-9(3)15-19-12)14(18)16-7-11(17)6-10(16)4;1-8(12-7-13)10-4-2-9(6-11)3-5-10;2*1-2/h5,8,10-11,13,17H,6-7H2,1-4H3;2-5,7-8H,1H3,(H,12,13);2*1-2H3.

What are the key properties of N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 500.68 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-cyanophenyl)ethyl]formamide;ethane;1-(4-hydroxy-2-methylpyrrolidin-1-yl)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 145261987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).