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

C24H33IN4O2S — CID 110047927

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

N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110047927) has the molecular formula C24H33IN4O2S and a molecular weight of 568.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110047927
• Molecular Formula: C24H33IN4O2S
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.14
• IUPAC Name: N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CC2(CCCC2)Oc2ccccc21.I
• InChI: InChI=1S/C24H32N4O2S.HI/c1-28(2)22(29)17-26-23(25-14-11-18-8-7-15-31-18)27-20-16-24(12-5-6-13-24)30-21-10-4-3-9-19(20)21;/h3-4,7-10,15,20H,5-6,11-14,16-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: GBTWRFXBHSDIFZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	4.37
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 N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110047927) is N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.

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

The canonical SMILES for N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1cccs1)NC1CC2(CCCC2)Oc2ccccc21.I.

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

The InChIKey is GBTWRFXBHSDIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S.HI/c1-28(2)22(29)17-26-23(25-14-11-18-8-7-15-31-18)27-20-16-24(12-5-6-13-24)30-21-10-4-3-9-19(20)21;/h3-4,7-10,15,20H,5-6,11-14,16-17H2,1-2H3,(H2,25,26,27);1H.

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

N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 568.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110047927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).