1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea

C22H29N3O2 — CID 136690347

IUPAC1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
SMILESCC(C)(C)c1cc(/C=N\NC(=O)Nc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H29N3O2/c1-21(2,3)16-12-15(19(26)18(13-16)22(4,5)6)14-23-25-20(27)24-17-10-8-7-9-11-17/h7-14,26H,1-6H3,(H2,24,25,27)/b23-14-
InChIKeyLLPHZPAWDKCFMA-UCQKPKSFSA-N
MW367.49 g/mol
LogP5.14
Rot. Bonds3

About 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea

1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea (PubChem CID 136690347) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
PubChem CID136690347
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
SMILESCC(C)(C)c1cc(/C=N\NC(=O)Nc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H29N3O2/c1-21(2,3)16-12-15(19(26)18(13-16)22(4,5)6)14-23-25-20(27)24-17-10-8-7-9-11-17/h7-14,26H,1-6H3,(H2,24,25,27)/b23-14-
InChIKeyLLPHZPAWDKCFMA-UCQKPKSFSA-N
XLogP5.14
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.14
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

[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
CID 135824495
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-phenylurea
CID 135490420
2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
CID 135896334
ethyl N-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]carbamate
CID 136749406
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136934925
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)acetamide
CID 136814304
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
N-[[3-[(acetylhydrazinylidene)methyl]-5-tert-butyl-2-hydroxyphenyl]methylideneamino]acetamide
CID 829520
1-[(Z)-(2-bromophenyl)methylideneamino]-3-phenylurea
CID 5415699
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea (CID 136690347) is 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea is CC(C)(C)c1cc(/C=N\NC(=O)Nc2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea?
The InChIKey is LLPHZPAWDKCFMA-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-21(2,3)16-12-15(19(26)18(13-16)22(4,5)6)14-23-25-20(27)24-17-10-8-7-9-11-17/h7-14,26H,1-6H3,(H2,24,25,27)/b23-14-.
What are the key properties of 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea?
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea has a molecular weight of 367.49 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 136690347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).