3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane

C22H27N5O4 — CID 142262625

IUPAC3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
SMILESCC.CNC(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)n(C)[nH]c2=O)c1O
InChIInChI=1S/C20H21N5O4.C2H6/c1-21-18(27)13-9-6-10-14(17(13)26)23-15-16(20(29)25(2)24-19(15)28)22-11-12-7-4-3-5-8-12;1-2/h3-10,22-23,26H,11H2,1-2H3,(H,21,27)(H,24,28);1-2H3
InChIKeyDITVOUCHCVCWJX-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.52
Rot. Bonds6

About 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane

3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane (PubChem CID 142262625) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane.

Molecular Properties

Compound Name3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
PubChem CID142262625
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
SMILESCC.CNC(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)n(C)[nH]c2=O)c1O
InChIInChI=1S/C20H21N5O4.C2H6/c1-21-18(27)13-9-6-10-14(17(13)26)23-15-16(20(29)25(2)24-19(15)28)22-11-12-7-4-3-5-8-12;1-2/h3-10,22-23,26H,11H2,1-2H3,(H,21,27)(H,24,28);1-2H3
InChIKeyDITVOUCHCVCWJX-UHFFFAOYSA-N
XLogP2.52
TPSA128.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
CID 163604763
2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide
CID 59996654
3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
3-[[2-ethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N-methylbenzamide
CID 59996704
2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide
CID 20772715
2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide
CID 20772558
5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
CID 20772808
3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142262552
3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide
CID 142262632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane?
The IUPAC name of 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane (CID 142262625) is 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane.
What is the SMILES notation for 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane?
The canonical SMILES for 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane is CC.CNC(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)n(C)[nH]c2=O)c1O.
What is the InChIKey of 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane?
The InChIKey is DITVOUCHCVCWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4.C2H6/c1-21-18(27)13-9-6-10-14(17(13)26)23-15-16(20(29)25(2)24-19(15)28)22-11-12-7-4-3-5-8-12;1-2/h3-10,22-23,26H,11H2,1-2H3,(H,21,27)(H,24,28);1-2H3.
What are the key properties of 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane?
3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane has a molecular weight of 425.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane is sourced from PubChem (CID 142262625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).