3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H25N5O4 — CID 142262465

IUPAC3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)n(C)n(C)c2=O)c1O
InChIInChI=1S/C22H25N5O4/c1-25(2)20(29)15-11-8-12-16(19(15)28)24-18-17(21(30)26(3)27(4)22(18)31)23-13-14-9-6-5-7-10-14/h5-12,23-24,28H,13H2,1-4H3
InChIKeyZKUMYXWMIQCJDU-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.85
Rot. Bonds6

About 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142262465) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142262465
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)n(C)n(C)c2=O)c1O
InChIInChI=1S/C22H25N5O4/c1-25(2)20(29)15-11-8-12-16(19(15)28)24-18-17(21(30)26(3)27(4)22(18)31)23-13-14-9-6-5-7-10-14/h5-12,23-24,28H,13H2,1-4H3
InChIKeyZKUMYXWMIQCJDU-UHFFFAOYSA-N
XLogP1.85
TPSA108.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142262465) is 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)n(C)n(C)c2=O)c1O.
What is the InChIKey of 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is ZKUMYXWMIQCJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-25(2)20(29)15-11-8-12-16(19(15)28)24-18-17(21(30)26(3)27(4)22(18)31)23-13-14-9-6-5-7-10-14/h5-12,23-24,28H,13H2,1-4H3.
What are the key properties of 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 423.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142262465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).