N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine

C16H20N4O3 — CID 141379562

IUPACN-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
SMILESCCOc1cc(C(Cn2cncn2)=NO)cc2c1OC(C)(C)C2
InChIInChI=1S/C16H20N4O3/c1-4-22-14-6-11(5-12-7-16(2,3)23-15(12)14)13(19-21)8-20-10-17-9-18-20/h5-6,9-10,21H,4,7-8H2,1-3H3
InChIKeyOEXWUJZOODKFAU-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.27
Rot. Bonds5

About N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine

N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine (PubChem CID 141379562) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
PubChem CID141379562
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
SMILESCCOc1cc(C(Cn2cncn2)=NO)cc2c1OC(C)(C)C2
InChIInChI=1S/C16H20N4O3/c1-4-22-14-6-11(5-12-7-16(2,3)23-15(12)14)13(19-21)8-20-10-17-9-18-20/h5-6,9-10,21H,4,7-8H2,1-3H3
InChIKeyOEXWUJZOODKFAU-UHFFFAOYSA-N
XLogP2.27
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7-ethoxy-2,2-dimethyl-3H-1-benzofuran
CID 22343817
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 141417981
1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 141389546
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
(NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
CID 20514637
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
CID 134130064
1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 12760574
7-(methoxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-amine
CID 163993929
7-ethoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one
CID 14184039
2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119231234
(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
CID 67793213
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3-thiazol-2-amine
CID 79774006

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine (CID 141379562) is N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine is CCOc1cc(C(Cn2cncn2)=NO)cc2c1OC(C)(C)C2.
What is the InChIKey of N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
The InChIKey is OEXWUJZOODKFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-22-14-6-11(5-12-7-16(2,3)23-15(12)14)13(19-21)8-20-10-17-9-18-20/h5-6,9-10,21H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine has a molecular weight of 316.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 141379562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).