2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

C17H20N4O3 — CID 170983631

IUPAC2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=NNc2oc(C(C)(C)C)nc2C#N)c(OC)c1
InChIInChI=1S/C17H20N4O3/c1-17(2,3)16-20-13(9-18)15(24-16)21-19-10-11-6-7-12(22-4)8-14(11)23-5/h6-8,10,21H,1-5H3
InChIKeyBZAQRAHLJQSNQW-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.31
Rot. Bonds5

About 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 170983631) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
PubChem CID170983631
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=NNc2oc(C(C)(C)C)nc2C#N)c(OC)c1
InChIInChI=1S/C17H20N4O3/c1-17(2,3)16-20-13(9-18)15(24-16)21-19-10-11-6-7-12(22-4)8-14(11)23-5/h6-8,10,21H,1-5H3
InChIKeyBZAQRAHLJQSNQW-UHFFFAOYSA-N
XLogP3.31
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700410
5-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-heptyl-1,3-oxazole-4-carbonitrile
CID 98207166
2-tert-butyl-5-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983634
2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983660
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropan-2-amine
CID 6901787
2-tert-butyl-5-[2-[[4-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983638
5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 135888279
5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 4067821
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106
5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 136822668
4-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 2842344

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 170983631) is 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is COc1ccc(C=NNc2oc(C(C)(C)C)nc2C#N)c(OC)c1.
What is the InChIKey of 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is BZAQRAHLJQSNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-17(2,3)16-20-13(9-18)15(24-16)21-19-10-11-6-7-12(22-4)8-14(11)23-5/h6-8,10,21H,1-5H3.
What are the key properties of 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 170983631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).