5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile

C16H18N4O3 — CID 6130106

IUPAC5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=N\Nc2oc(C(C)C)nc2C#N)cc1OC
InChIInChI=1S/C16H18N4O3/c1-10(2)15-19-12(8-17)16(23-15)20-18-9-11-5-6-13(21-3)14(7-11)22-4/h5-7,9-10,20H,1-4H3/b18-9-
InChIKeyABTCGJKFMYTKBI-NVMNQCDNSA-N
MW314.35 g/mol
LogP3.13
Rot. Bonds6

About 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile

5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 6130106) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
PubChem CID6130106
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=N\Nc2oc(C(C)C)nc2C#N)cc1OC
InChIInChI=1S/C16H18N4O3/c1-10(2)15-19-12(8-17)16(23-15)20-18-9-11-5-6-13(21-3)14(7-11)22-4/h5-7,9-10,20H,1-4H3/b18-9-
InChIKeyABTCGJKFMYTKBI-NVMNQCDNSA-N
XLogP3.13
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.13
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-[(4-ethylphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 4502080
5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6374654
5-[(2E)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142615
5-[(2Z)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 34924747
2-pentan-3-yl-5-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 4700384
5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700410
5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 4502261
5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 136822668
5-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 135585593
5-[(2E)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142563
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
CID 4750529

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile (CID 6130106) is 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile is COc1ccc(/C=N\Nc2oc(C(C)C)nc2C#N)cc1OC.
What is the InChIKey of 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is ABTCGJKFMYTKBI-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(2)15-19-12(8-17)16(23-15)20-18-9-11-5-6-13(21-3)14(7-11)22-4/h5-7,9-10,20H,1-4H3/b18-9-.
What are the key properties of 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 314.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6130106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).