2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile

C17H20N4O — CID 170983681

IUPAC2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(C=NN(C)c2oc(C(C)(C)C)nc2C#N)c1
InChIInChI=1S/C17H20N4O/c1-12-7-6-8-13(9-12)11-19-21(5)15-14(10-18)20-16(22-15)17(2,3)4/h6-9,11H,1-5H3
InChIKeyYDKJYZZYZSZODY-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.62
Rot. Bonds3

About 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile

2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 170983681) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile
PubChem CID170983681
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(C=NN(C)c2oc(C(C)(C)C)nc2C#N)c1
InChIInChI=1S/C17H20N4O/c1-12-7-6-8-13(9-12)11-19-21(5)15-14(10-18)20-16(22-15)17(2,3)4/h6-9,11H,1-5H3
InChIKeyYDKJYZZYZSZODY-UHFFFAOYSA-N
XLogP3.62
TPSA65.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

CID 5640299
CID 5640299
CID 6893692
CID 6893692
CID 170983612
CID 170983612
CID 170983669
CID 170983669
CID 3762251
CID 3762251
CID 4479345
CID 4479345
CID 4493509
CID 4493509
CID 4493510
CID 4493510
CID 4493511
CID 4493511
CID 4502081
CID 4502081
CID 4700398
CID 4700398
CID 4700399
CID 4700399

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile (CID 170983681) is 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile is Cc1cccc(C=NN(C)c2oc(C(C)(C)C)nc2C#N)c1.
What is the InChIKey of 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is YDKJYZZYZSZODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-7-6-8-13(9-12)11-19-21(5)15-14(10-18)20-16(22-15)17(2,3)4/h6-9,11H,1-5H3.
What are the key properties of 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 170983681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).