3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C28H35N3O5 — CID 58736329

About 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736329) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 58736329
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2c(NC(c3ccc(OC(C)(C)C)cc3)C(C)(C)C)c(=O)c2=O)c1O
• InChI: InChI=1S/C28H35N3O5/c1-27(2,3)25(16-12-14-17(15-13-16)36-28(4,5)6)30-21-20(23(33)24(21)34)29-19-11-9-10-18(22(19)32)26(35)31(7)8/h9-15,25,29-30,32H,1-8H3
• InChIKey: PABFFQZZMCPETO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58736329) is 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(NC(c3ccc(OC(C)(C)C)cc3)C(C)(C)C)c(=O)c2=O)c1O.

What is the InChIKey of 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is PABFFQZZMCPETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-27(2,3)25(16-12-14-17(15-13-16)36-28(4,5)6)30-21-20(23(33)24(21)34)29-19-11-9-10-18(22(19)32)26(35)31(7)8/h9-15,25,29-30,32H,1-8H3.

What are the key properties of 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 493.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).