2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C22H42N6O2 — CID 110041602

About 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110041602) has the molecular formula C22H42N6O2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110041602
• Molecular Formula: C22H42N6O2
• Molecular Weight: 422.62 g/mol
• Exact Mass: 422.34
• IUPAC Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(CC2CCOC2)CC1
• InChI: InChI=1S/C22H42N6O2/c1-4-28-10-5-6-20(28)14-23-22(24-15-21(29)26(2)3)25-19-7-11-27(12-8-19)16-18-9-13-30-17-18/h18-20H,4-17H2,1-3H3,(H2,23,24,25)
• InChIKey: AVWYGKJXOFKDGN-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 72.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.62
LogP ≤ 5	0.60
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-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110041602) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(CC2CCOC2)CC1.

What is the InChIKey of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is AVWYGKJXOFKDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O2/c1-4-28-10-5-6-20(28)14-23-22(24-15-21(29)26(2)3)25-19-7-11-27(12-8-19)16-18-9-13-30-17-18/h18-20H,4-17H2,1-3H3,(H2,23,24,25).

What are the key properties of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 422.62 g/mol, XLogP of 0.60, 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-(oxolan-3-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110041602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).