N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline

C30H43N5O4 — CID 166487907

About N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline

N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline (PubChem CID 166487907) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline.

Molecular Properties

• Compound Name: N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline
• PubChem CID: 166487907
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline
• SMILES: CC(=O)NCc1ccccc1.CC(C)(C)C.CNc1ccccc1.N#CC1CC(C=O)CN1C(=O)CNC=O
• InChI: InChI=1S/C9H11N3O3.C9H11NO.C7H9N.C5H12/c10-2-8-1-7(5-13)4-12(8)9(15)3-11-6-14;1-8(11)10-7-9-5-3-2-4-6-9;1-8-7-5-3-2-4-6-7;1-5(2,3)4/h5-8H,1,3-4H2,(H,11,14);2-6H,7H2,1H3,(H,10,11);2-6,8H,1H3;1-4H3
• InChIKey: DUQRPJNYDNUGRX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
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-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline?

The IUPAC name of N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline (CID 166487907) is N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline.

What is the SMILES notation for N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline?

The canonical SMILES for N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline is CC(=O)NCc1ccccc1.CC(C)(C)C.CNc1ccccc1.N#CC1CC(C=O)CN1C(=O)CNC=O.

What is the InChIKey of N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline?

The InChIKey is DUQRPJNYDNUGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3.C9H11NO.C7H9N.C5H12/c10-2-8-1-7(5-13)4-12(8)9(15)3-11-6-14;1-8(11)10-7-9-5-3-2-4-6-9;1-8-7-5-3-2-4-6-7;1-5(2,3)4/h5-8H,1,3-4H2,(H,11,14);2-6H,7H2,1H3,(H,10,11);2-6,8H,1H3;1-4H3.

What are the key properties of N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline?

N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline has a molecular weight of 537.71 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline is sourced from PubChem (CID 166487907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).