2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

C25H34N4O — CID 45142638

IUPAC2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCCCCC1CCC(c2nc(C#N)c(N/N=C/c3ccc(C(C)(C)C)cc3)o2)CC1
InChIInChI=1S/C25H34N4O/c1-5-6-7-18-8-12-20(13-9-18)23-28-22(16-26)24(30-23)29-27-17-19-10-14-21(15-11-19)25(2,3)4/h10-11,14-15,17-18,20,29H,5-9,12-13H2,1-4H3/b27-17+
InChIKeyJDRBWQQVIVYOSJ-WPWMEQJKSA-N
MW406.57 g/mol
LogP6.75
Rot. Bonds7

About 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 45142638) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
PubChem CID45142638
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCCCCC1CCC(c2nc(C#N)c(N/N=C/c3ccc(C(C)(C)C)cc3)o2)CC1
InChIInChI=1S/C25H34N4O/c1-5-6-7-18-8-12-20(13-9-18)23-28-22(16-26)24(30-23)29-27-17-19-10-14-21(15-11-19)25(2,3)4/h10-11,14-15,17-18,20,29H,5-9,12-13H2,1-4H3/b27-17+
InChIKeyJDRBWQQVIVYOSJ-WPWMEQJKSA-N
XLogP6.75
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.75
H-Bond Donors ≤ 51
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'}

Analyze 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile with MolForge

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Related Compounds

2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 34925029
2-(4-butylcyclohexyl)-5-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45142642
2-(4-butylcyclohexyl)-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 35132217
2-(4-butylcyclohexyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]-1,3-oxazole-4-carbonitrile
CID 52904689
2-(4-butylcyclohexyl)-5-[[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]-1,3-oxazole-4-carbonitrile
CID 52904690
2-tert-butyl-5-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983660
2-tert-butyl-5-[2-[[4-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983638
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-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700402
5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6374654

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 45142638) is 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is CCCCC1CCC(c2nc(C#N)c(N/N=C/c3ccc(C(C)(C)C)cc3)o2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is JDRBWQQVIVYOSJ-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H34N4O/c1-5-6-7-18-8-12-20(13-9-18)23-28-22(16-26)24(30-23)29-27-17-19-10-14-21(15-11-19)25(2,3)4/h10-11,14-15,17-18,20,29H,5-9,12-13H2,1-4H3/b27-17+.
What are the key properties of 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 406.57 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 45142638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).