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

C17H21N5O — CID 170983660

IUPAC2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCN(C)c1ccc(C=NNc2oc(C(C)(C)C)nc2C#N)cc1
InChIInChI=1S/C17H21N5O/c1-17(2,3)16-20-14(10-18)15(23-16)21-19-11-12-6-8-13(9-7-12)22(4)5/h6-9,11,21H,1-5H3
InChIKeyYQGIAEPTJUJHDK-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.36
Rot. Bonds4

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

2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 170983660) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
PubChem CID170983660
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCN(C)c1ccc(C=NNc2oc(C(C)(C)C)nc2C#N)cc1
InChIInChI=1S/C17H21N5O/c1-17(2,3)16-20-14(10-18)15(23-16)21-19-11-12-6-8-13(9-7-12)22(4)5/h6-9,11,21H,1-5H3
InChIKeyYQGIAEPTJUJHDK-UHFFFAOYSA-N
XLogP3.36
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 3762318
5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6374654
2-tert-butyl-5-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983634
2-tert-butyl-5-[2-[[4-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983638
2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983631
2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 135888279
5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
5-[2-[(4-ethylphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 4502080
2-pentan-3-yl-5-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 4700384
2-ethyl-5-[(2E)-2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 44615473
5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700402
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 170983660) is 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is CN(C)c1ccc(C=NNc2oc(C(C)(C)C)nc2C#N)cc1.
What is the InChIKey of 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is YQGIAEPTJUJHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-17(2,3)16-20-14(10-18)15(23-16)21-19-11-12-6-8-13(9-7-12)22(4)5/h6-9,11,21H,1-5H3.
What are the key properties of 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 170983660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).