2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

C23H39N7O — CID 110035653

About 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035653) has the molecular formula C23H39N7O and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110035653
• Molecular Formula: C23H39N7O
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.32
• IUPAC Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCC1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C23H39N7O/c1-4-29-13-5-6-21(29)17-26-23(27-18-22(31)28(2)3)25-16-19-9-14-30(15-10-19)20-7-11-24-12-8-20/h7-8,11-12,19,21H,4-6,9-10,13-18H2,1-3H3,(H2,25,26,27)
• InChIKey: WJSCVEJNSVXZSP-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 76.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110035653) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCC1CCN(c2ccncc2)CC1.

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

The InChIKey is WJSCVEJNSVXZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7O/c1-4-29-13-5-6-21(29)17-26-23(27-18-22(31)28(2)3)25-16-19-9-14-30(15-10-19)20-7-11-24-12-8-20/h7-8,11-12,19,21H,4-6,9-10,13-18H2,1-3H3,(H2,25,26,27).

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

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 429.61 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).