[2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid

C18H21BN4O5 — CID 167923281

IUPAC[2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid
SMILESCN(CC1CN(C(=O)c2ccc(B(O)O)c(C=O)c2)CCO1)c1cccnn1
InChIInChI=1S/C18H21BN4O5/c1-22(17-3-2-6-20-21-17)10-15-11-23(7-8-28-15)18(25)13-4-5-16(19(26)27)14(9-13)12-24/h2-6,9,12,15,26-27H,7-8,10-11H2,1H3
InChIKeyZFERNGNOPLLGGY-UHFFFAOYSA-N
MW384.20 g/mol
LogP-1.05
Rot. Bonds6

About [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid

[2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid (PubChem CID 167923281) has the molecular formula C18H21BN4O5 and a molecular weight of 384.20 g/mol. Its IUPAC name is [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid
PubChem CID167923281
Molecular FormulaC18H21BN4O5
Molecular Weight384.20 g/mol
Exact Mass384.16
IUPAC Name[2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid
SMILESCN(CC1CN(C(=O)c2ccc(B(O)O)c(C=O)c2)CCO1)c1cccnn1
InChIInChI=1S/C18H21BN4O5/c1-22(17-3-2-6-20-21-17)10-15-11-23(7-8-28-15)18(25)13-4-5-16(19(26)27)14(9-13)12-24/h2-6,9,12,15,26-27H,7-8,10-11H2,1H3
InChIKeyZFERNGNOPLLGGY-UHFFFAOYSA-N
XLogP-1.05
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholin-4-yl]acetamide
CID 71872661
3-[(2S)-2-[[methyl(pyridazin-3-yl)amino]methyl]morpholin-4-yl]-1-piperidin-1-ylpropan-1-one
CID 96998264
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholin-4-yl]acetamide
CID 71872628
N-[(4-cyclohex-2-en-1-ylmorpholin-2-yl)methyl]-N-methylpyridazin-3-amine
CID 71928443
N-[[(2S)-4-[(2-fluorophenyl)methyl]morpholin-2-yl]methyl]-N-methylpyridazin-3-amine
CID 96998292
N-[[(2R)-4-[2-(3-fluorophenoxy)ethyl]morpholin-2-yl]methyl]-N-methylpyridazin-3-amine
CID 96998271
N-[[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-2-yl]methyl]-N-methylpyridazin-3-amine
CID 71872633
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067
methyl 2-[4-(pyridine-3-carbonyl)morpholin-2-yl]acetate
CID 79806240
N-[[(2S)-4-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]morpholin-2-yl]methyl]-N-methylpyridazin-3-amine
CID 97021534
N-methyl-N-[[4-[3-(4-methyl-3-pyridinyl)propyl]morpholin-2-yl]methyl]pyridazin-3-amine
CID 167853689
3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile
CID 129343097

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid?
The IUPAC name of [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid (CID 167923281) is [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid is CN(CC1CN(C(=O)c2ccc(B(O)O)c(C=O)c2)CCO1)c1cccnn1.
What is the InChIKey of [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid?
The InChIKey is ZFERNGNOPLLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN4O5/c1-22(17-3-2-6-20-21-17)10-15-11-23(7-8-28-15)18(25)13-4-5-16(19(26)27)14(9-13)12-24/h2-6,9,12,15,26-27H,7-8,10-11H2,1H3.
What are the key properties of [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid?
[2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid has a molecular weight of 384.20 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[2-[[methyl(pyridazin-3-yl)amino]methyl]morpholine-4-carbonyl]phenyl]boronic acid is sourced from PubChem (CID 167923281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).