2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one

C27H45N3O — CID 18380778

About 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one

2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 18380778) has the molecular formula C27H45N3O and a molecular weight of 427.68 g/mol. Its IUPAC name is 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one
• PubChem CID: 18380778
• Molecular Formula: C27H45N3O
• Molecular Weight: 427.68 g/mol
• Exact Mass: 427.36
• IUPAC Name: 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one
• SMILES: CC(C)=CCN(c1ccc(CCC(C)(C)C)cc1)C1CCN(C(=O)C(N)CC(C)C)C1
• InChI: InChI=1S/C27H45N3O/c1-20(2)13-17-30(23-10-8-22(9-11-23)12-15-27(5,6)7)24-14-16-29(19-24)26(31)25(28)18-21(3)4/h8-11,13,21,24-25H,12,14-19,28H2,1-7H3
• InChIKey: IKIJUIHUTPFCCY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one?

The IUPAC name of 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one (CID 18380778) is 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one.

What is the SMILES notation for 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one?

The canonical SMILES for 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one is CC(C)=CCN(c1ccc(CCC(C)(C)C)cc1)C1CCN(C(=O)C(N)CC(C)C)C1.

What is the InChIKey of 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one?

The InChIKey is IKIJUIHUTPFCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O/c1-20(2)13-17-30(23-10-8-22(9-11-23)12-15-27(5,6)7)24-14-16-29(19-24)26(31)25(28)18-21(3)4/h8-11,13,21,24-25H,12,14-19,28H2,1-7H3.

What are the key properties of 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one?

2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 427.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 18380778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).