2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

C23H32ClN3O — CID 11269629

About 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 11269629) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

• Compound Name: 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• PubChem CID: 11269629
• Molecular Formula: C23H32ClN3O
• Molecular Weight: 401.98 g/mol
• Exact Mass: 401.22
• IUPAC Name: 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• SMILES: CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CN1CCC[C@H]1c1cccnc1
• InChI: InChI=1S/C13H18ClNO.C10H14N2/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h5-9,15H,1-4H3;2,4,6,8,10H,3,5,7H2,1H3/t;10-/m.0/s1
• InChIKey: ZBGZTPXAHNVCKB-CICJTZRQSA-N
• XLogP: 5.15
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.98
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 11269629) is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CN1CCC[C@H]1c1cccnc1.

What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

The InChIKey is ZBGZTPXAHNVCKB-CICJTZRQSA-N. The full InChI is InChI=1S/C13H18ClNO.C10H14N2/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h5-9,15H,1-4H3;2,4,6,8,10H,3,5,7H2,1H3/t;10-/m.0/s1.

What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 401.98 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 11269629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).