2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide

C22H36N4O2 — CID 111906099

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111906099) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 111906099
• Molecular Formula: C22H36N4O2
• Molecular Weight: 388.56 g/mol
• Exact Mass: 388.28
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCCCCCC(C)N/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21
• InChI: InChI=1S/C22H36N4O2/c1-5-6-7-8-11-17(2)24-22(23-16-21(27)26(3)4)25-19-14-15-28-20-13-10-9-12-18(19)20/h9-10,12-13,17,19H,5-8,11,14-16H2,1-4H3,(H2,23,24,25)
• InChIKey: CQMWUIRHXKMXLQ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111906099) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide is CCCCCCC(C)N/C(=N\CC(=O)N(C)C)NC1CCOc2ccccc21.

What is the InChIKey of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is CQMWUIRHXKMXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-5-6-7-8-11-17(2)24-22(23-16-21(27)26(3)4)25-19-14-15-28-20-13-10-9-12-18(19)20/h9-10,12-13,17,19H,5-8,11,14-16H2,1-4H3,(H2,23,24,25).

What are the key properties of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide?

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 388.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111906099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).