2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine

C32H42ClN5O4 — CID 145446707

About 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine

2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine (PubChem CID 145446707) has the molecular formula C32H42ClN5O4 and a molecular weight of 596.17 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine
• PubChem CID: 145446707
• Molecular Formula: C32H42ClN5O4
• Molecular Weight: 596.17 g/mol
• Exact Mass: 595.29
• IUPAC Name: 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine
• SMILES: CC(C)(C#N)C1CCC(c2cccc(Cl)c2)N1C=O.CN.[H]/N=C(C)/C=C(\C=O)Oc1ccc(C(=O)NC(C)C)cc1C
• InChI: InChI=1S/C16H20N2O3.C15H17ClN2O.CH5N/c1-10(2)18-16(20)13-5-6-15(11(3)7-13)21-14(9-19)8-12(4)17;1-15(2,9-17)14-7-6-13(18(14)10-19)11-4-3-5-12(16)8-11;1-2/h5-10,17H,1-4H3,(H,18,20);3-5,8,10,13-14H,6-7H2,1-2H3;2H2,1H3/b14-8+,17-12+
• InChIKey: KKFWPUOYLQDGML-YGUYHCJISA-N
• XLogP: 5.76
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine?

The IUPAC name of 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine (CID 145446707) is 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine?

The canonical SMILES for 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine is CC(C)(C#N)C1CCC(c2cccc(Cl)c2)N1C=O.CN.[H]/N=C(C)/C=C(\C=O)Oc1ccc(C(=O)NC(C)C)cc1C.

What is the InChIKey of 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine?

The InChIKey is KKFWPUOYLQDGML-YGUYHCJISA-N. The full InChI is InChI=1S/C16H20N2O3.C15H17ClN2O.CH5N/c1-10(2)18-16(20)13-5-6-15(11(3)7-13)21-14(9-19)8-12(4)17;1-15(2,9-17)14-7-6-13(18(14)10-19)11-4-3-5-12(16)8-11;1-2/h5-10,17H,1-4H3,(H,18,20);3-5,8,10,13-14H,6-7H2,1-2H3;2H2,1H3/b14-8+,17-12+;;.

What are the key properties of 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine?

2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine has a molecular weight of 596.17 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine is sourced from PubChem (CID 145446707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).