1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea

C20H27N3O3 — CID 17368574

IUPAC1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIInChI=1S/C20H27N3O3/c1-2-26-18-4-3-13(8-17(18)24)12-21-23-19(25)22-20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,12,14-16,24H,2,5-7,9-11H2,1H3,(H2,22,23,25)/b21-12+
InChIKeyVYTFTUVYTILKKC-CIAFOILYSA-N
MW357.45 g/mol
LogP3.39
Rot. Bonds5

About 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea (PubChem CID 17368574) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea
PubChem CID17368574
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIInChI=1S/C20H27N3O3/c1-2-26-18-4-3-13(8-17(18)24)12-21-23-19(25)22-20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,12,14-16,24H,2,5-7,9-11H2,1H3,(H2,22,23,25)/b21-12+
InChIKeyVYTFTUVYTILKKC-CIAFOILYSA-N
XLogP3.39
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea (CID 17368574) is 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea is CCOc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O.
What is the InChIKey of 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea?
The InChIKey is VYTFTUVYTILKKC-CIAFOILYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-26-18-4-3-13(8-17(18)24)12-21-23-19(25)22-20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,12,14-16,24H,2,5-7,9-11H2,1H3,(H2,22,23,25)/b21-12+.
What are the key properties of 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea has a molecular weight of 357.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(E)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 17368574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).