[(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium

C18H19N4O3+ — CID 145051653

IUPAC[(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium
SMILESC/C(O)=C(/C=[NH2+])C(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C
InChIInChI=1S/C18H18N4O3/c1-11-3-4-14(21-17(24)13-5-7-20-8-6-13)9-16(11)22-18(25)15(10-19)12(2)23/h3-10,19,23H,1-2H3,(H,21,24)(H,22,25)/p+1/b15-12+,19-10?
InChIKeyBKNBEXXATZKVCI-BAXAWLPISA-O
MW339.38 g/mol
LogP1.24
Rot. Bonds5

About [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium

[(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium (PubChem CID 145051653) has the molecular formula C18H19N4O3+ and a molecular weight of 339.38 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium.

Molecular Properties

Compound Name[(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium
PubChem CID145051653
Molecular FormulaC18H19N4O3+
Molecular Weight339.38 g/mol
Exact Mass339.15
IUPAC Name[(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium
SMILESC/C(O)=C(/C=[NH2+])C(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C
InChIInChI=1S/C18H18N4O3/c1-11-3-4-14(21-17(24)13-5-7-20-8-6-13)9-16(11)22-18(25)15(10-19)12(2)23/h3-10,19,23H,1-2H3,(H,21,24)(H,22,25)/p+1/b15-12+,19-10?
InChIKeyBKNBEXXATZKVCI-BAXAWLPISA-O
XLogP1.24
TPSA116.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide
CID 145051654
N-[4-methyl-3-(propanoylamino)phenyl]pyridine-4-carboxamide
CID 46761053
N-[3-(4-aminobutanoylamino)-4-methylphenyl]pyridine-4-carboxamide
CID 39193427
N-[5-[(3,5-dimethylfuran-2-carbonyl)amino]-2-methylphenyl]pyridine-4-carboxamide
CID 122146668
N-(3-benzamido-4-methylphenyl)pyridine-3-carboxamide
CID 6486649
N-[2,5-dimethyl-4-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide
CID 163197723
N-(3-chloro-4-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110756427
N-[5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylphenyl]pyridine-4-carboxamide
CID 119866426
N-[5-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2-methylphenyl]pyridine-4-carboxamide
CID 86852084
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
methyl 4-methyl-3-(pyridine-4-carbonylamino)benzoate
CID 737265
N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110776367

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium?
The IUPAC name of [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium (CID 145051653) is [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium.
What is the SMILES notation for [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium?
The canonical SMILES for [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium is C/C(O)=C(/C=[NH2+])C(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C.
What is the InChIKey of [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium?
The InChIKey is BKNBEXXATZKVCI-BAXAWLPISA-O. The full InChI is InChI=1S/C18H18N4O3/c1-11-3-4-14(21-17(24)13-5-7-20-8-6-13)9-16(11)22-18(25)15(10-19)12(2)23/h3-10,19,23H,1-2H3,(H,21,24)(H,22,25)/p+1/b15-12+,19-10?.
What are the key properties of [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium?
[(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium has a molecular weight of 339.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium is sourced from PubChem (CID 145051653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).