3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C20H23N3O4 — CID 98232772

About 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 98232772) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 98232772
• Molecular Formula: C20H23N3O4
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.17
• IUPAC Name: 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
• SMILES: COc1ccc([C@@H](CNc2c(NCc3ccco3)c(=O)c2=O)N(C)C)cc1
• InChI: InChI=1S/C20H23N3O4/c1-23(2)16(13-6-8-14(26-3)9-7-13)12-22-18-17(19(24)20(18)25)21-11-15-5-4-10-27-15/h4-10,16,21-22H,11-12H2,1-3H3/t16-/m1/s1
• InChIKey: AQLZKPSQGKSODT-MRXNPFEDSA-N
• XLogP: 2.21
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 98232772) is 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione is COc1ccc([C@@H](CNc2c(NCc3ccco3)c(=O)c2=O)N(C)C)cc1.

What is the InChIKey of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is AQLZKPSQGKSODT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-23(2)16(13-6-8-14(26-3)9-7-13)12-22-18-17(19(24)20(18)25)21-11-15-5-4-10-27-15/h4-10,16,21-22H,11-12H2,1-3H3/t16-/m1/s1.

What are the key properties of 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione?

3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 369.42 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98232772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).