N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide

C22H31N3O3 — CID 71854748

IUPACN-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NC(COc2c(C)cccc2C)C(C)(C)C)ccc1=O
InChIInChI=1S/C22H31N3O3/c1-7-13-25-19(26)12-11-17(24-25)21(27)23-18(22(4,5)6)14-28-20-15(2)9-8-10-16(20)3/h8-12,18H,7,13-14H2,1-6H3,(H,23,27)
InChIKeyQDJNPKJSYNGPAU-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.49
Rot. Bonds7

About N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide

N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide (PubChem CID 71854748) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide
PubChem CID71854748
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NC(COc2c(C)cccc2C)C(C)(C)C)ccc1=O
InChIInChI=1S/C22H31N3O3/c1-7-13-25-19(26)12-11-17(24-25)21(27)23-18(22(4,5)6)14-28-20-15(2)9-8-10-16(20)3/h8-12,18H,7,13-14H2,1-6H3,(H,23,27)
InChIKeyQDJNPKJSYNGPAU-UHFFFAOYSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-N-pentan-3-yl-1-propylpyridazine-3-carboxamide
CID 78784702
(2R)-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 54990747
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 43355382
methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate
CID 87040055
3-methoxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 81077374
N-(1-hydroxy-3-methylbutan-2-yl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 79253183
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 96526002
N-(2-hydroxy-2-methylpropyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 65109487
(2S)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 61151604
(2R)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 80750921
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
CID 43630891
2-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
CID 43618915

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
The IUPAC name of N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide (CID 71854748) is N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
The canonical SMILES for N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide is CCCn1nc(C(=O)NC(COc2c(C)cccc2C)C(C)(C)C)ccc1=O.
What is the InChIKey of N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
The InChIKey is QDJNPKJSYNGPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-7-13-25-19(26)12-11-17(24-25)21(27)23-18(22(4,5)6)14-28-20-15(2)9-8-10-16(20)3/h8-12,18H,7,13-14H2,1-6H3,(H,23,27).
What are the key properties of N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide?
N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide is sourced from PubChem (CID 71854748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).