1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea

C18H23N3O3 — CID 2859361

IUPAC1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)c(O)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O3/c22-15-2-1-11(6-16(15)23)10-19-21-17(24)20-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14,22-23H,3-5,7-9H2,(H2,20,21,24)
InChIKeyIBZLZZUIXRWWSB-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.70
Rot. Bonds3

About 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea (PubChem CID 2859361) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea
PubChem CID2859361
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)c(O)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O3/c22-15-2-1-11(6-16(15)23)10-19-21-17(24)20-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14,22-23H,3-5,7-9H2,(H2,20,21,24)
InChIKeyIBZLZZUIXRWWSB-UHFFFAOYSA-N
XLogP2.70
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[(3,4-dihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea (CID 2859361) is 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea is O=C(NN=Cc1ccc(O)c(O)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea?
The InChIKey is IBZLZZUIXRWWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-15-2-1-11(6-16(15)23)10-19-21-17(24)20-18-7-12-3-13(8-18)5-14(4-12)9-18/h1-2,6,10,12-14,22-23H,3-5,7-9H2,(H2,20,21,24).
What are the key properties of 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea has a molecular weight of 329.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(3,4-dihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 2859361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).