2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C24H39FN6O — CID 110039253

About 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039253) has the molecular formula C24H39FN6O and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110039253
• Molecular Formula: C24H39FN6O
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.32
• IUPAC Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C24H39FN6O/c1-4-31-13-5-6-22(31)16-26-24(27-17-23(32)29(2)3)28-21-11-14-30(15-12-21)18-19-7-9-20(25)10-8-19/h7-10,21-22H,4-6,11-18H2,1-3H3,(H2,26,27,28)
• InChIKey: IHNAGKNXWZAYPQ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110039253) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is IHNAGKNXWZAYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FN6O/c1-4-31-13-5-6-22(31)16-26-24(27-17-23(32)29(2)3)28-21-11-14-30(15-12-21)18-19-7-9-20(25)10-8-19/h7-10,21-22H,4-6,11-18H2,1-3H3,(H2,26,27,28).

What are the key properties of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 446.62 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).