3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C20H27N5O4 — CID 20772773

IUPAC3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(NC3CCCCCC3)c(=O)[nH][nH]c2=O)c1O
InChIInChI=1S/C20H27N5O4/c1-25(2)20(29)13-10-7-11-14(17(13)26)22-16-15(18(27)23-24-19(16)28)21-12-8-5-3-4-6-9-12/h7,10-12,26H,3-6,8-9H2,1-2H3,(H2,21,24,28)(H2,22,23,27)
InChIKeyLAQYRQYFFNFWNZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.35
Rot. Bonds5

About 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 20772773) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID20772773
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2c(NC3CCCCCC3)c(=O)[nH][nH]c2=O)c1O
InChIInChI=1S/C20H27N5O4/c1-25(2)20(29)13-10-7-11-14(17(13)26)22-16-15(18(27)23-24-19(16)28)21-12-8-5-3-4-6-9-12/h7,10-12,26H,3-6,8-9H2,1-2H3,(H2,21,24,28)(H2,22,23,27)
InChIKeyLAQYRQYFFNFWNZ-UHFFFAOYSA-N
XLogP2.35
TPSA130.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-cyclohexyl-5-(cyclopentylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772656
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
CID 158036491
3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142857087
3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736720
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015
3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
CID 142180811
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[(1R,2S)-2-phenylcyclohexyl]azanide
CID 142180139
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 20772773) is 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(NC3CCCCCC3)c(=O)[nH][nH]c2=O)c1O.
What is the InChIKey of 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is LAQYRQYFFNFWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-25(2)20(29)13-10-7-11-14(17(13)26)22-16-15(18(27)23-24-19(16)28)21-12-8-5-3-4-6-9-12/h7,10-12,26H,3-6,8-9H2,1-2H3,(H2,21,24,28)(H2,22,23,27).
What are the key properties of 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 401.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 20772773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).