2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H37IN4O3 — CID 110034624

About 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034624) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034624
• Molecular Formula: C21H37IN4O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.19
• IUPAC Name: 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(C)N/C(=N\CC(=O)N(C)C)NCC(C)Cc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C21H36N4O3.HI/c1-8-16(3)24-21(23-14-20(26)25(4)5)22-13-15(2)11-17-9-10-18(27-6)19(12-17)28-7;/h9-10,12,15-16H,8,11,13-14H2,1-7H3,(H2,22,23,24);1H
• InChIKey: IQVJMCMAZMPVAC-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034624) is 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NCC(C)Cc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is IQVJMCMAZMPVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-8-16(3)24-21(23-14-20(26)25(4)5)22-13-15(2)11-17-9-10-18(27-6)19(12-17)28-7;/h9-10,12,15-16H,8,11,13-14H2,1-7H3,(H2,22,23,24);1H.

What are the key properties of 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(butan-2-ylamino)-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).