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

C23H28N4O4 — CID 10477446

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

3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 10477446) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 10477446
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2c(NC(c3cccn3C)C(C)(C)C)c(=O)c2=O)c1O
• InChI: InChI=1S/C23H28N4O4/c1-23(2,3)21(15-11-8-12-27(15)6)25-17-16(19(29)20(17)30)24-14-10-7-9-13(18(14)28)22(31)26(4)5/h7-12,21,24-25,28H,1-6H3
• InChIKey: KCLGZMKXIKJPTP-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.97
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-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 10477446) is 3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)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-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(NC(c3cccn3C)C(C)(C)C)c(=O)c2=O)c1O.

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

The InChIKey is KCLGZMKXIKJPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)21(15-11-8-12-27(15)6)25-17-16(19(29)20(17)30)24-14-10-7-9-13(18(14)28)22(31)26(4)5/h7-12,21,24-25,28H,1-6H3.

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

3-[[2-[[2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 424.50 g/mol, XLogP of 2.97, 6 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-(1-methylpyrrol-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 10477446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).