2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide

C25H31N5O5 — CID 20772715

About 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide (PubChem CID 20772715) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide
• PubChem CID: 20772715
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide
• SMILES: CCC(COCc1ccccc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O
• InChI: InChI=1S/C25H31N5O5/c1-5-17(15-35-14-16-10-7-6-8-11-16)26-20-21(25(34)30(4)28-23(20)32)27-19-13-9-12-18(22(19)31)24(33)29(2)3/h6-13,17,26-27,31H,5,14-15H2,1-4H3,(H,28,32)
• InChIKey: SCABDWHKBAJYNG-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 128.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide (CID 20772715) is 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide is CCC(COCc1ccccc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide?

The InChIKey is SCABDWHKBAJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-5-17(15-35-14-16-10-7-6-8-11-16)26-20-21(25(34)30(4)28-23(20)32)27-19-13-9-12-18(22(19)31)24(33)29(2)3/h6-13,17,26-27,31H,5,14-15H2,1-4H3,(H,28,32).

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide?

2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide has a molecular weight of 481.55 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 20772715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).