[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea

C16H25N3O2 — CID 135824495

IUPAC[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
SMILESCC(C)(C)c1cc(/C=N/NC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H25N3O2/c1-15(2,3)11-7-10(9-18-19-14(17)21)13(20)12(8-11)16(4,5)6/h7-9,20H,1-6H3,(H3,17,19,21)/b18-9+
InChIKeyJOCOLXHPOBDPNE-GIJQJNRQSA-N
MW291.40 g/mol
LogP2.99
Rot. Bonds2

About [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea

[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea (PubChem CID 135824495) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
PubChem CID135824495
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
SMILESCC(C)(C)c1cc(/C=N/NC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C16H25N3O2/c1-15(2,3)11-7-10(9-18-19-14(17)21)13(20)12(8-11)16(4,5)6/h7-9,20H,1-6H3,(H3,17,19,21)/b18-9+
InChIKeyJOCOLXHPOBDPNE-GIJQJNRQSA-N
XLogP2.99
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]carbamate
CID 136749406
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136934925
N-[[3-[(acetylhydrazinylidene)methyl]-5-tert-butyl-2-hydroxyphenyl]methylideneamino]acetamide
CID 829520
potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 156678583
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
(Z)-3-(3,5-ditert-butyl-2-hydroxyphenyl)prop-2-enamide
CID 170876665
2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
CID 135896334
CID 173215314
CID 173215314
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion
CID 136631894
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)acetamide
CID 136814304

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea (CID 135824495) is [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea is CC(C)(C)c1cc(/C=N/NC(N)=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea?
The InChIKey is JOCOLXHPOBDPNE-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-15(2,3)11-7-10(9-18-19-14(17)21)13(20)12(8-11)16(4,5)6/h7-9,20H,1-6H3,(H3,17,19,21)/b18-9+.
What are the key properties of [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea?
[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea has a molecular weight of 291.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135824495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).