N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide

C18H18N4O3 — CID 145051654

IUPACN-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide
SMILES[H]/N=C/C(C(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C)=C(/C)O
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)/b15-12+,19-10+
InChIKeyBKNBEXXATZKVCI-UCOHCWLBSA-N
MW338.37 g/mol
LogP3.06
Rot. Bonds5

About N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide

N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 145051654) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID145051654
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide
SMILES[H]/N=C/C(C(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C)=C(/C)O
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)/b15-12+,19-10+
InChIKeyBKNBEXXATZKVCI-UCOHCWLBSA-N
XLogP3.06
TPSA115.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

[(E)-3-hydroxy-2-[[2-methyl-5-(pyridine-4-carbonylamino)phenyl]carbamoyl]but-2-enylidene]azanium
CID 145051653
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
(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
CID 137099058
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide (CID 145051654) is N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide is [H]/N=C/C(C(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C)=C(/C)O.
What is the InChIKey of N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is BKNBEXXATZKVCI-UCOHCWLBSA-N. 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)/b15-12+,19-10+.
What are the key properties of N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide?
N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-hydroxy-2-methanimidoylbut-2-enoyl]amino]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 145051654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).