2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile

C16H17ClN4O — CID 170983610

IUPAC2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile
SMILESCN(N=Cc1cccc(Cl)c1)c1oc(C(C)(C)C)nc1C#N
InChIInChI=1S/C16H17ClN4O/c1-16(2,3)15-20-13(9-18)14(22-15)21(4)19-10-11-6-5-7-12(17)8-11/h5-8,10H,1-4H3
InChIKeyOZJRYCKFKXUECX-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.97
Rot. Bonds3

About 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile

2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 170983610) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID170983610
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile
SMILESCN(N=Cc1cccc(Cl)c1)c1oc(C(C)(C)C)nc1C#N
InChIInChI=1S/C16H17ClN4O/c1-16(2,3)15-20-13(9-18)14(22-15)21(4)19-10-11-6-5-7-12(17)8-11/h5-8,10H,1-4H3
InChIKeyOZJRYCKFKXUECX-UHFFFAOYSA-N
XLogP3.97
TPSA65.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.97
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

2-tert-butyl-5-[methyl-[(3-methylphenyl)methylideneamino]amino]-1,3-oxazole-4-carbonitrile
CID 170983681
2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile
CID 137347408
2-(3-chlorophenyl)-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
CID 18822681
1-(3-chlorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)methanimine
CID 1239989
6-[[(3-chlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione
CID 67307294
2-(3-chlorophenyl)-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 18822680
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 59987342
[(E)-2-(3-chlorophenyl)ethenyl]-trimethylsilane
CID 15743326
4-[(Z)-[(4,6-diphenylpyrimidin-2-yl)-methylhydrazinylidene]methyl]benzene-1,2-diol;ethene
CID 145418854
2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983631
2-tert-butyl-5-[[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35043823
2-tert-butyl-5-[2-[[4-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983638

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile (CID 170983610) is 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile is CN(N=Cc1cccc(Cl)c1)c1oc(C(C)(C)C)nc1C#N.
What is the InChIKey of 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is OZJRYCKFKXUECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-16(2,3)15-20-13(9-18)14(22-15)21(4)19-10-11-6-5-7-12(17)8-11/h5-8,10H,1-4H3.
What are the key properties of 2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 316.79 g/mol, XLogP of 3.97, 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-[[(3-chlorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 170983610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).