2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H37IN4O3 — CID 110042285

About 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042285) has the molecular formula C23H37IN4O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110042285
• Molecular Formula: C23H37IN4O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COCCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CCc3ccccc3C2)C1.I
• InChI: InChI=1S/C23H36N4O3.HI/c1-26(2)22(28)15-24-23(27-11-10-18(16-27)17-30-13-12-29-3)25-21-9-8-19-6-4-5-7-20(19)14-21;/h4-7,18,21H,8-17H2,1-3H3,(H,24,25);1H
• InChIKey: CMULUHWKIGGXOS-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042285) is 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCOCC1CCN(/C(=N\CC(=O)N(C)C)NC2CCc3ccccc3C2)C1.I.

What is the InChIKey of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is CMULUHWKIGGXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3.HI/c1-26(2)22(28)15-24-23(27-11-10-18(16-27)17-30-13-12-29-3)25-21-9-8-19-6-4-5-7-20(19)14-21;/h4-7,18,21H,8-17H2,1-3H3,(H,24,25);1H.

What are the key properties of 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).