N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride

C38H39ClN6O6 — CID 172929025

IUPACN'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCCC(OC)C(=O)O.CCC(OC)c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1.Cl.N/C(=N\O)c1ccc(C#Cc2ccncc2)cc1
InChIInChI=1S/C19H17N3O2.C14H11N3O.C5H10O3.ClH/c1-3-17(23-2)19-21-18(22-24-19)16-8-6-14(7-9-16)4-5-15-10-12-20-13-11-15;15-14(17-18)13-5-3-11(4-6-13)1-2-12-7-9-16-10-8-12;1-3-4(8-2)5(6)7;/h6-13,17H,3H2,1-2H3;3-10,18H,(H2,15,17);4H,3H2,1-2H3,(H,6,7);1H
InChIKeyMEOHYDLCZZSQMV-UHFFFAOYSA-N
MW711.22 g/mol
LogP6.12
Rot. Bonds8

About N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride

N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 172929025) has the molecular formula C38H39ClN6O6 and a molecular weight of 711.22 g/mol. Its IUPAC name is N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound NameN'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID172929025
Molecular FormulaC38H39ClN6O6
Molecular Weight711.22 g/mol
Exact Mass710.26
IUPAC NameN'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCCC(OC)C(=O)O.CCC(OC)c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1.Cl.N/C(=N\O)c1ccc(C#Cc2ccncc2)cc1
InChIInChI=1S/C19H17N3O2.C14H11N3O.C5H10O3.ClH/c1-3-17(23-2)19-21-18(22-24-19)16-8-6-14(7-9-16)4-5-15-10-12-20-13-11-15;15-14(17-18)13-5-3-11(4-6-13)1-2-12-7-9-16-10-8-12;1-3-4(8-2)5(6)7;/h6-13,17H,3H2,1-2H3;3-10,18H,(H2,15,17);4H,3H2,1-2H3,(H,6,7);1H
InChIKeyMEOHYDLCZZSQMV-UHFFFAOYSA-N
XLogP6.12
TPSA179.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.22
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71618661
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole
CID 172952943
4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
CID 172984665
5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride
CID 172946946
2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 172963002
N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid
CID 172988356
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 106109420
5-pentan-3-yl-3-(4-pyridin-4-ylphenyl)-1,2,4-oxadiazole
CID 71088085
5-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-2-carboximidamide;3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole;2-methoxypropanoic acid;hydrochloride
CID 172937688
5-butan-2-yl-3-pyridin-4-yl-1,2,4-oxadiazole
CID 91114628
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-ol
CID 63345490

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 172929025) is N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride is CCC(OC)C(=O)O.CCC(OC)c1nc(-c2ccc(C#Cc3ccncc3)cc2)no1.Cl.N/C(=N\O)c1ccc(C#Cc2ccncc2)cc1.
What is the InChIKey of N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is MEOHYDLCZZSQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2.C14H11N3O.C5H10O3.ClH/c1-3-17(23-2)19-21-18(22-24-19)16-8-6-14(7-9-16)4-5-15-10-12-20-13-11-15;15-14(17-18)13-5-3-11(4-6-13)1-2-12-7-9-16-10-8-12;1-3-4(8-2)5(6)7;/h6-13,17H,3H2,1-2H3;3-10,18H,(H2,15,17);4H,3H2,1-2H3,(H,6,7);1H.
What are the key properties of N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 711.22 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 172929025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).