2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide

C22H32N4O2 — CID 110042979

About 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042979) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110042979
• Molecular Formula: C22H32N4O2
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.25
• IUPAC Name: 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C/N=C(/NC1CCOc2ccccc21)N1CC2CCCCC2C1
• InChI: InChI=1S/C22H32N4O2/c1-25(2)21(27)13-23-22(26-14-16-7-3-4-8-17(16)15-26)24-19-11-12-28-20-10-6-5-9-18(19)20/h5-6,9-10,16-17,19H,3-4,7-8,11-15H2,1-2H3,(H,23,24)
• InChIKey: HHMCQXJPXTWPBG-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110042979) is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NC1CCOc2ccccc21)N1CC2CCCCC2C1.

What is the InChIKey of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is HHMCQXJPXTWPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-25(2)21(27)13-23-22(26-14-16-7-3-4-8-17(16)15-26)24-19-11-12-28-20-10-6-5-9-18(19)20/h5-6,9-10,16-17,19H,3-4,7-8,11-15H2,1-2H3,(H,23,24).

What are the key properties of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide?

2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 384.52 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).