N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide

C22H33IN4O2 — CID 110047911

About N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110047911) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110047911
• Molecular Formula: C22H33IN4O2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.16
• IUPAC Name: N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CC2(CCCC2)Oc2ccccc21.I
• InChI: InChI=1S/C22H32N4O2.HI/c1-16(2)14-23-21(24-15-20(27)26(3)4)25-18-13-22(11-7-8-12-22)28-19-10-6-5-9-17(18)19;/h5-6,9-10,18H,1,7-8,11-15H2,2-4H3,(H2,23,24,25);1H
• InChIKey: YGHHHTQVPQLTBC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide (CID 110047911) is N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CC2(CCCC2)Oc2ccccc21.I.

What is the InChIKey of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?

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

What are the key properties of N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110047911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).