2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

C22H41N5O3 — CID 110036175

About 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110036175) has the molecular formula C22H41N5O3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110036175
• Molecular Formula: C22H41N5O3
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.32
• IUPAC Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCC(C)CC2)O1
• InChI: InChI=1S/C22H41N5O3/c1-5-27-12-6-7-18(27)13-23-21(25-15-20(28)26(3)4)24-14-19-16-29-22(30-19)10-8-17(2)9-11-22/h17-19H,5-16H2,1-4H3,(H2,23,24,25)
• InChIKey: OORXGTVZFIHKDR-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	1.42
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]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110036175) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCC(C)CC2)O1.

What is the InChIKey of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is OORXGTVZFIHKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O3/c1-5-27-12-6-7-18(27)13-23-21(25-15-20(28)26(3)4)24-14-19-16-29-22(30-19)10-8-17(2)9-11-22/h17-19H,5-16H2,1-4H3,(H2,23,24,25).

What are the key properties of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide?

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 423.60 g/mol, XLogP of 1.42, 7 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]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).